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/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-21-b6b0a5af/inputs/seq.fa: 1 curr_seq: _UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAGCUUAUCAGACUGAUGUUGACUGUUGAAUCUCAUGGCAACACCAGUCGAUGGGCUGUC 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 60 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: 305 n_atoms_counter: 305 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 60.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -243.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008971 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.845829 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -325.144614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.144614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.144614 (E_RNA) where: Base-Base interactions energy: -139.750 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.101 local terms energy: -185.294267 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -306.057301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.057301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.057301 (E_RNA) where: Base-Base interactions energy: -142.124 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.230 local terms energy: -163.703765 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.000000 Total energy: -329.047625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.047625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.047625 (E_RNA) where: Base-Base interactions energy: -155.468 where: short stacking energy: -126.861 Base-Backbone interact. energy: 0.288 local terms energy: -173.868039 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -29.534 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -290.976988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.976988 (E_RNA) where: Base-Base interactions energy: -117.679 where: short stacking energy: -115.446 Base-Backbone interact. energy: 0.975 local terms energy: -174.272647 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.100000 Total energy: -304.156666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.156666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.156666 (E_RNA) where: Base-Base interactions energy: -147.477 where: short stacking energy: -95.085 Base-Backbone interact. energy: -1.498 local terms energy: -155.181158 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -242.257505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.257505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.257505 (E_RNA) where: Base-Base interactions energy: -9.163 where: short stacking energy: -9.163 Base-Backbone interact. energy: -0.000 local terms energy: -233.094362 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.200000 Total energy: -246.260367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.260367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260367 (E_RNA) where: Base-Base interactions energy: -15.251 where: short stacking energy: -15.251 Base-Backbone interact. energy: -0.000 local terms energy: -231.009328 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -246.164232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.164232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.164232 (E_RNA) where: Base-Base interactions energy: -15.252 where: short stacking energy: -15.252 Base-Backbone interact. energy: -0.000 local terms energy: -230.912047 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -26.151 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.844085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.844085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.844085 (E_RNA) where: Base-Base interactions energy: -15.253 where: short stacking energy: -15.253 Base-Backbone interact. energy: -0.000 local terms energy: -230.591003 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.513278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513278 (E_RNA) where: Base-Base interactions energy: -15.433 where: short stacking energy: -15.433 Base-Backbone interact. energy: -0.000 local terms energy: -230.079866 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -347.351961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.351961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351961 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -158.238 Base-Backbone interact. energy: -1.491 local terms energy: -174.843626 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -35.196 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -405.478558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.478558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478558 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -108.806 Base-Backbone interact. energy: -0.353 local terms energy: -165.276416 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -294.496759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.496759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.496759 (E_RNA) where: Base-Base interactions energy: -140.449 where: short stacking energy: -97.905 Base-Backbone interact. energy: 0.198 local terms energy: -154.245744 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -348.259091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259091 (E_RNA) where: Base-Base interactions energy: -175.780 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.198 local terms energy: -172.280691 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -303.779493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.779493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.779493 (E_RNA) where: Base-Base interactions energy: -156.916 where: short stacking energy: -90.277 Base-Backbone interact. energy: -1.019 local terms energy: -145.844233 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -18.114 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -273.537922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.537922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.537922 (E_RNA) where: Base-Base interactions energy: -123.700 where: short stacking energy: -76.657 Base-Backbone interact. energy: -2.303 local terms energy: -147.534348 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -266.259999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.259999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.259999 (E_RNA) where: Base-Base interactions energy: -136.794 where: short stacking energy: -84.365 Base-Backbone interact. energy: 3.365 local terms energy: -132.830772 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -190.441693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.441693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.441693 (E_RNA) where: Base-Base interactions energy: -81.796 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.335 local terms energy: -108.310461 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: 1.080 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -190.926440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.926440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.926440 (E_RNA) where: Base-Base interactions energy: -69.679 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.442 local terms energy: -120.805414 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -3.369 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -199.474131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.474131 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.568 local terms energy: -113.865775 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -436.284854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.284854 (E_RNA) where: Base-Base interactions energy: -262.597 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.148 local terms energy: -173.539611 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -374.085970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.085970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.085970 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.123 local terms energy: -180.274313 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.000000 Total energy: -367.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.011885 (E_RNA) where: Base-Base interactions energy: -204.954 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.816 local terms energy: -161.241707 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.050000 Total energy: -316.100363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.100363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.100363 (E_RNA) where: Base-Base interactions energy: -148.865 where: short stacking energy: -118.418 Base-Backbone interact. energy: -1.453 local terms energy: -165.782529 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -340.051969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.051969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.051969 (E_RNA) where: Base-Base interactions energy: -194.128 where: short stacking energy: -104.129 Base-Backbone interact. energy: 0.632 local terms energy: -146.555193 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.150000 Total energy: -278.780390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.780390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.780390 (E_RNA) where: Base-Base interactions energy: -135.722 where: short stacking energy: -87.249 Base-Backbone interact. energy: -1.785 local terms energy: -141.273031 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -13.835 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -271.666651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.666651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.666651 (E_RNA) where: Base-Base interactions energy: -129.851 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.831 local terms energy: -140.984916 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -221.042146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.042146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042146 (E_RNA) where: Base-Base interactions energy: -96.190 where: short stacking energy: -69.473 Base-Backbone interact. energy: 1.393 local terms energy: -126.245258 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -186.323904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.323904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.323904 (E_RNA) where: Base-Base interactions energy: -87.523 where: short stacking energy: -83.272 Base-Backbone interact. energy: -1.420 local terms energy: -97.381739 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -4.917 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -182.882244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.882244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.882244 (E_RNA) where: Base-Base interactions energy: -81.503 where: short stacking energy: -63.786 Base-Backbone interact. energy: -2.299 local terms energy: -99.081061 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -458.732095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.732095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.732095 (E_RNA) where: Base-Base interactions energy: -268.788 where: short stacking energy: -135.985 Base-Backbone interact. energy: 0.025 local terms energy: -189.969459 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -31.698 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: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -378.489890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489890 (E_RNA) where: Base-Base interactions energy: -206.273 where: short stacking energy: -115.108 Base-Backbone interact. energy: -1.476 local terms energy: -170.741347 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -21.497 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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -390.474125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474125 (E_RNA) where: Base-Base interactions energy: -220.217 where: short stacking energy: -128.868 Base-Backbone interact. energy: 0.030 local terms energy: -170.286660 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.050000 Total energy: -404.093148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.093148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.093148 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.108 local terms energy: -173.461515 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -299.159694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.159694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.159694 (E_RNA) where: Base-Base interactions energy: -154.824 where: short stacking energy: -83.694 Base-Backbone interact. energy: -1.100 local terms energy: -143.235104 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -335.871845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.871845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871845 (E_RNA) where: Base-Base interactions energy: -186.332 where: short stacking energy: -106.023 Base-Backbone interact. energy: -1.475 local terms energy: -148.065365 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -267.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.202058 (E_RNA) where: Base-Base interactions energy: -126.253 where: short stacking energy: -83.751 Base-Backbone interact. energy: 0.567 local terms energy: -141.515514 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -13.489 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -203.694492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.694492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694492 (E_RNA) where: Base-Base interactions energy: -80.674 where: short stacking energy: -72.007 Base-Backbone interact. energy: 0.718 local terms energy: -123.738010 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -7.167 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -183.388549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.388549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.388549 (E_RNA) where: Base-Base interactions energy: -59.559 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.158 local terms energy: -123.671424 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -180.095021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.095021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.095021 (E_RNA) where: Base-Base interactions energy: -63.503 where: short stacking energy: -50.083 Base-Backbone interact. energy: -0.486 local terms energy: -116.106525 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -467.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.340052 (E_RNA) where: Base-Base interactions energy: -281.554 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.818 local terms energy: -184.967963 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -360.342407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.342407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.342407 (E_RNA) where: Base-Base interactions energy: -190.969 where: short stacking energy: -121.925 Base-Backbone interact. energy: -3.000 local terms energy: -166.373017 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -431.094897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.094897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.094897 (E_RNA) where: Base-Base interactions energy: -265.543 where: short stacking energy: -110.771 Base-Backbone interact. energy: -1.918 local terms energy: -163.634042 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -333.248571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.248571 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.519 local terms energy: -156.327020 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -372.804420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804420 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -107.463 Base-Backbone interact. energy: 0.355 local terms energy: -153.149669 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.150000 Total energy: -251.033023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.033023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.033023 (E_RNA) where: Base-Base interactions energy: -132.231 where: short stacking energy: -100.463 Base-Backbone interact. energy: 0.205 local terms energy: -119.007255 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -235.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.980170 (E_RNA) where: Base-Base interactions energy: -121.011 where: short stacking energy: -70.853 Base-Backbone interact. energy: -1.150 local terms energy: -113.819215 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -192.502304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.502304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.502304 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -55.676 Base-Backbone interact. energy: 0.502 local terms energy: -120.527792 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: 4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -182.209899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.209899 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.004 local terms energy: -113.126074 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -170.000205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.000205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.000205 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -37.049 Base-Backbone interact. energy: 1.261 local terms energy: -117.782232 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -475.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.426411 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -137.634 Base-Backbone interact. energy: -2.846 local terms energy: -165.300794 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335066 (E_RNA) where: Base-Base interactions energy: -316.404 where: short stacking energy: -172.560 Base-Backbone interact. energy: -1.000 local terms energy: -175.930907 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -363.258720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258720 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -128.601 Base-Backbone interact. energy: 0.345 local terms energy: -164.580335 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.050000 Total energy: -457.546567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546567 (E_RNA) where: Base-Base interactions energy: -295.956 where: short stacking energy: -133.136 Base-Backbone interact. energy: -1.030 local terms energy: -160.560328 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -30.088 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -343.761221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.761221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761221 (E_RNA) where: Base-Base interactions energy: -194.556 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.159 local terms energy: -149.046647 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.150000 Total energy: -289.777942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.777942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.777942 (E_RNA) where: Base-Base interactions energy: -137.993 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.948 local terms energy: -150.837154 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -231.425365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.425365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.425365 (E_RNA) where: Base-Base interactions energy: -102.653 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.870 local terms energy: -127.902421 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -22.045 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -229.849413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849413 (E_RNA) where: Base-Base interactions energy: -100.045 where: short stacking energy: -64.676 Base-Backbone interact. energy: -1.087 local terms energy: -128.716758 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -183.537390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.537390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.537390 (E_RNA) where: Base-Base interactions energy: -66.868 where: short stacking energy: -59.038 Base-Backbone interact. energy: 1.615 local terms energy: -118.284204 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -198.304326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.304326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.304326 (E_RNA) where: Base-Base interactions energy: -75.900 where: short stacking energy: -59.286 Base-Backbone interact. energy: -1.510 local terms energy: -120.894690 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -523.850046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.850046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850046 (E_RNA) where: Base-Base interactions energy: -334.351 where: short stacking energy: -158.754 Base-Backbone interact. energy: -1.822 local terms energy: -187.676841 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 0.950000 Total energy: -455.255184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.255184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255184 (E_RNA) where: Base-Base interactions energy: -275.101 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.882 local terms energy: -179.271811 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 1.000000 Total energy: -517.813877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.813877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.813877 (E_RNA) where: Base-Base interactions energy: -326.182 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.335 local terms energy: -191.297610 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -337.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.322719 (E_RNA) where: Base-Base interactions energy: -155.272 where: short stacking energy: -114.514 Base-Backbone interact. energy: -1.224 local terms energy: -180.827220 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -339.139593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.139593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.139593 (E_RNA) where: Base-Base interactions energy: -184.983 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.859 local terms energy: -153.297225 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -349.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.907466 (E_RNA) where: Base-Base interactions energy: -199.775 where: short stacking energy: -99.321 Base-Backbone interact. energy: -3.027 local terms energy: -147.105534 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -280.856953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.856953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856953 (E_RNA) where: Base-Base interactions energy: -156.615 where: short stacking energy: -94.707 Base-Backbone interact. energy: 3.443 local terms energy: -127.684863 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -237.732983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.732983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.732983 (E_RNA) where: Base-Base interactions energy: -101.307 where: short stacking energy: -69.195 Base-Backbone interact. energy: -0.042 local terms energy: -136.383867 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -179.902512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.902512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.902512 (E_RNA) where: Base-Base interactions energy: -81.527 where: short stacking energy: -53.062 Base-Backbone interact. energy: 1.825 local terms energy: -100.200631 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: 10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -172.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.172200 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -53.751 Base-Backbone interact. energy: -0.125 local terms energy: -99.001071 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 11.370 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: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -542.048387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.048387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.048387 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -157.904 Base-Backbone interact. energy: -1.286 local terms energy: -200.051304 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 0.950000 Total energy: -554.075495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075495 (E_RNA) where: Base-Base interactions energy: -349.993 where: short stacking energy: -174.505 Base-Backbone interact. energy: -1.237 local terms energy: -202.846283 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.000000 Total energy: -467.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.450088 (E_RNA) where: Base-Base interactions energy: -294.571 where: short stacking energy: -132.258 Base-Backbone interact. energy: -1.627 local terms energy: -171.252816 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -405.679639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.679639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.679639 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.300 local terms energy: -182.313541 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -306.758716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.758716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.758716 (E_RNA) where: Base-Base interactions energy: -155.044 where: short stacking energy: -84.033 Base-Backbone interact. energy: -1.250 local terms energy: -150.464904 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -403.121611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.121611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.121611 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.530 local terms energy: -156.202722 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.200000 Total energy: -310.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.785172 (E_RNA) where: Base-Base interactions energy: -169.719 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.166 local terms energy: -140.899938 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -240.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.810046 (E_RNA) where: Base-Base interactions energy: -101.391 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.446 local terms energy: -138.973147 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -206.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.819465 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.412 local terms energy: -145.234332 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -161.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.281108 (E_RNA) where: Base-Base interactions energy: -56.655 where: short stacking energy: -49.585 Base-Backbone interact. energy: 0.126 local terms energy: -104.752211 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: 4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -577.518508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518508 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -178.727 Base-Backbone interact. energy: 0.175 local terms energy: -206.201902 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -517.695196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695196 (E_RNA) where: Base-Base interactions energy: -333.526 where: short stacking energy: -145.505 Base-Backbone interact. energy: 1.922 local terms energy: -186.091362 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -486.575237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.575237 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.355 local terms energy: -171.646224 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -427.972666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.972666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.972666 (E_RNA) where: Base-Base interactions energy: -261.200 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.246 local terms energy: -166.527501 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -424.746194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.746194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.746194 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.545 local terms energy: -157.818860 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -25.280 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -277.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.505787 (E_RNA) where: Base-Base interactions energy: -149.374 where: short stacking energy: -90.779 Base-Backbone interact. energy: 2.013 local terms energy: -130.144714 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -332.088830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.088830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.088830 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -98.798 Base-Backbone interact. energy: 0.513 local terms energy: -143.824770 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -188.171191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171191 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -37.437 Base-Backbone interact. energy: -1.204 local terms energy: -122.503679 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: 5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -177.272909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.272909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.272909 (E_RNA) where: Base-Base interactions energy: -70.643 where: short stacking energy: -58.985 Base-Backbone interact. energy: -0.767 local terms energy: -105.863057 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -170.207430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.207430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.207430 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -48.586 Base-Backbone interact. energy: -1.907 local terms energy: -113.694648 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: 6.258 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: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -572.533184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533184 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.657 local terms energy: -189.819740 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -515.700472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.700472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700472 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.337 local terms energy: -182.763980 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -466.538825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.538825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.538825 (E_RNA) where: Base-Base interactions energy: -291.572 where: short stacking energy: -140.426 Base-Backbone interact. energy: 1.480 local terms energy: -176.447169 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -482.342265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342265 (E_RNA) where: Base-Base interactions energy: -320.722 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.690 local terms energy: -160.929462 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -468.051547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.051547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051547 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -122.389 Base-Backbone interact. energy: 0.266 local terms energy: -166.521687 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -383.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673552 (E_RNA) where: Base-Base interactions energy: -221.672 where: short stacking energy: -97.017 Base-Backbone interact. energy: -1.590 local terms energy: -160.411175 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -277.424139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.424139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.424139 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -86.933 Base-Backbone interact. energy: -1.027 local terms energy: -146.487595 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -17.151 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -261.385579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.385579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.385579 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -74.353 Base-Backbone interact. energy: 0.349 local terms energy: -139.711166 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -11.004 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: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -188.140182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.140182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140182 (E_RNA) where: Base-Base interactions energy: -78.877 where: short stacking energy: -66.614 Base-Backbone interact. energy: 0.616 local terms energy: -109.879188 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -174.481131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.481131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.481131 (E_RNA) where: Base-Base interactions energy: -63.185 where: short stacking energy: -58.680 Base-Backbone interact. energy: -1.052 local terms energy: -110.243492 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -577.917499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917499 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -165.757 Base-Backbone interact. energy: -1.363 local terms energy: -194.291547 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 0.950000 Total energy: -537.502297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.502297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502297 (E_RNA) where: Base-Base interactions energy: -341.644 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.264 local terms energy: -195.594483 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -45.476 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -507.629866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.629866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629866 (E_RNA) where: Base-Base interactions energy: -309.667 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.142 local terms energy: -197.820369 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -42.614 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -430.581445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.581445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.581445 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -130.499 Base-Backbone interact. energy: 0.219 local terms energy: -172.541623 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.100000 Total energy: -478.979411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979411 (E_RNA) where: Base-Base interactions energy: -307.483 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.429 local terms energy: -171.067570 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -409.422667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.422667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.422667 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.309 local terms energy: -164.097026 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -254.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.097280 (E_RNA) where: Base-Base interactions energy: -112.488 where: short stacking energy: -67.462 Base-Backbone interact. energy: 0.003 local terms energy: -141.612428 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -208.958959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.958959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.958959 (E_RNA) where: Base-Base interactions energy: -91.109 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.364 local terms energy: -117.486010 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -2.948 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -191.746738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.746738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.746738 (E_RNA) where: Base-Base interactions energy: -75.367 where: short stacking energy: -67.680 Base-Backbone interact. energy: -0.449 local terms energy: -115.930670 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -172.051228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.051228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.051228 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -40.891 Base-Backbone interact. energy: -1.041 local terms energy: -102.948715 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -591.476129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476129 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -163.886 Base-Backbone interact. energy: 1.271 local terms energy: -189.331290 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -524.655093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.655093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655093 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -168.457 Base-Backbone interact. energy: -1.782 local terms energy: -171.525865 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.000000 Total energy: -527.499373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499373 (E_RNA) where: Base-Base interactions energy: -328.234 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.437 local terms energy: -198.828905 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -511.347073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.347073 (E_RNA) where: Base-Base interactions energy: -333.095 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.729 local terms energy: -177.522689 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -410.285451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.285451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.285451 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.740 local terms energy: -152.123129 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.150000 Total energy: -436.909280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.909280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909280 (E_RNA) where: Base-Base interactions energy: -264.046 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.070 local terms energy: -172.793290 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -291.944852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.944852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.944852 (E_RNA) where: Base-Base interactions energy: -157.471 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.050 local terms energy: -134.423215 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -213.611341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611341 (E_RNA) where: Base-Base interactions energy: -89.106 where: short stacking energy: -75.146 Base-Backbone interact. energy: 0.080 local terms energy: -124.584604 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -185.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.397477 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -46.421 Base-Backbone interact. energy: -1.527 local terms energy: -126.493182 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -223.304588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.304588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.304588 (E_RNA) where: Base-Base interactions energy: -104.677 where: short stacking energy: -57.367 Base-Backbone interact. energy: 1.977 local terms energy: -120.604419 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -610.149196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.149196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.149196 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -179.228 Base-Backbone interact. energy: -0.400 local terms energy: -192.070406 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 0.950000 Total energy: -522.378162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378162 (E_RNA) where: Base-Base interactions energy: -332.629 where: short stacking energy: -159.521 Base-Backbone interact. energy: -1.581 local terms energy: -188.168914 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -514.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.479027 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.913 local terms energy: -191.696997 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -527.895644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895644 (E_RNA) where: Base-Base interactions energy: -325.006 where: short stacking energy: -168.629 Base-Backbone interact. energy: 0.022 local terms energy: -202.911144 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -46.062 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -457.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.486755 (E_RNA) where: Base-Base interactions energy: -277.070 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.183 local terms energy: -180.233605 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -437.188977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.188977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188977 (E_RNA) where: Base-Base interactions energy: -257.548 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.495 local terms energy: -179.145859 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -205.918792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.918792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.918792 (E_RNA) where: Base-Base interactions energy: -81.091 where: short stacking energy: -71.958 Base-Backbone interact. energy: -0.759 local terms energy: -124.068783 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -263.799240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799240 (E_RNA) where: Base-Base interactions energy: -136.400 where: short stacking energy: -80.184 Base-Backbone interact. energy: 1.393 local terms energy: -128.791860 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -186.989910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.989910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.989910 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -51.908 Base-Backbone interact. energy: -0.887 local terms energy: -123.645253 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -165.296045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.296045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296045 (E_RNA) where: Base-Base interactions energy: -48.433 where: short stacking energy: -32.846 Base-Backbone interact. energy: -2.072 local terms energy: -114.791014 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: 5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -615.386980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.386980 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -181.291 Base-Backbone interact. energy: 0.601 local terms energy: -201.560101 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -560.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042169 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.460 local terms energy: -180.829011 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -495.460918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.460918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460918 (E_RNA) where: Base-Base interactions energy: -301.857 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.895 local terms energy: -192.708635 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -530.172347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172347 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.446 local terms energy: -176.522936 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.100000 Total energy: -434.646588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.646588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.646588 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -137.564 Base-Backbone interact. energy: 0.507 local terms energy: -168.065187 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.150000 Total energy: -415.821633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.821633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.821633 (E_RNA) where: Base-Base interactions energy: -255.097 where: short stacking energy: -125.879 Base-Backbone interact. energy: -0.174 local terms energy: -160.550562 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -235.634340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.634340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.634340 (E_RNA) where: Base-Base interactions energy: -109.487 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.074 local terms energy: -126.074264 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -6.385 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -253.024715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.024715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.024715 (E_RNA) where: Base-Base interactions energy: -126.616 where: short stacking energy: -57.407 Base-Backbone interact. energy: 2.770 local terms energy: -129.179093 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -1.869 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -194.797495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.797495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.797495 (E_RNA) where: Base-Base interactions energy: -68.786 where: short stacking energy: -56.011 Base-Backbone interact. energy: -0.116 local terms energy: -125.896093 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -193.782233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.782233 (E_RNA) where: Base-Base interactions energy: -94.911 where: short stacking energy: -55.313 Base-Backbone interact. energy: -0.674 local terms energy: -98.197289 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -618.272301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.272301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.272301 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.761 local terms energy: -198.696514 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -575.893488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893488 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.960 local terms energy: -187.720407 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -565.827834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827834 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -176.903 Base-Backbone interact. energy: -0.403 local terms energy: -193.847791 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.050000 Total energy: -478.795164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.795164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.795164 (E_RNA) where: Base-Base interactions energy: -292.671 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.226 local terms energy: -185.897786 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -39.111 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -397.620646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.620646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.620646 (E_RNA) where: Base-Base interactions energy: -233.616 where: short stacking energy: -129.250 Base-Backbone interact. energy: 0.039 local terms energy: -164.043302 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -422.524622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.524622 (E_RNA) where: Base-Base interactions energy: -271.202 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.863 local terms energy: -150.458846 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -25.589 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -272.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.587127 (E_RNA) where: Base-Base interactions energy: -136.369 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.311 local terms energy: -135.907514 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -305.512012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.512012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.512012 (E_RNA) where: Base-Base interactions energy: -173.915 where: short stacking energy: -94.150 Base-Backbone interact. energy: -0.671 local terms energy: -130.925880 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -171.412705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.412705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.412705 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -54.455 Base-Backbone interact. energy: -1.105 local terms energy: -107.861064 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: 5.467 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -173.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.891273 (E_RNA) where: Base-Base interactions energy: -55.377 where: short stacking energy: -49.763 Base-Backbone interact. energy: -0.754 local terms energy: -117.759412 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -635.117730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.117730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.117730 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -176.683 Base-Backbone interact. energy: -1.275 local terms energy: -195.596843 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -578.795409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795409 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.874 local terms energy: -183.021089 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -574.464116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464116 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.691 local terms energy: -188.125945 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -450.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341511 (E_RNA) where: Base-Base interactions energy: -276.591 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.434 local terms energy: -173.316137 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -422.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.233518 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -130.760 Base-Backbone interact. energy: 0.406 local terms energy: -160.204535 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -390.332896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.332896 (E_RNA) where: Base-Base interactions energy: -240.557 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.307 local terms energy: -149.468884 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -294.404571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.404571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.404571 (E_RNA) where: Base-Base interactions energy: -143.368 where: short stacking energy: -85.482 Base-Backbone interact. energy: 2.089 local terms energy: -153.124943 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -298.361251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.361251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361251 (E_RNA) where: Base-Base interactions energy: -175.384 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.517 local terms energy: -122.460149 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -191.949780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.949780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.949780 (E_RNA) where: Base-Base interactions energy: -85.346 where: short stacking energy: -58.572 Base-Backbone interact. energy: -0.167 local terms energy: -106.436898 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -182.323783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.323783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.323783 (E_RNA) where: Base-Base interactions energy: -81.743 where: short stacking energy: -63.520 Base-Backbone interact. energy: 2.461 local terms energy: -103.041482 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -637.746025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.746025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.746025 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.982 local terms energy: -197.023753 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -528.980315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.980315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.980315 (E_RNA) where: Base-Base interactions energy: -342.123 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.666 local terms energy: -186.191164 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -568.175584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175584 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.654 local terms energy: -195.517513 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.050000 Total energy: -455.155963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.155963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.155963 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.138 local terms energy: -165.688171 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.100000 Total energy: -433.008106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.008106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.008106 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.448 local terms energy: -173.191376 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -398.317757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.317757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.317757 (E_RNA) where: Base-Base interactions energy: -251.647 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.317 local terms energy: -146.354480 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -297.222253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.222253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.222253 (E_RNA) where: Base-Base interactions energy: -165.002 where: short stacking energy: -100.002 Base-Backbone interact. energy: -1.859 local terms energy: -130.361486 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -309.791982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.791982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.791982 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -90.816 Base-Backbone interact. energy: 0.346 local terms energy: -128.663981 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -175.194580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.194580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.194580 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.934 local terms energy: -118.085263 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: 4.199 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -200.108448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.108448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.108448 (E_RNA) where: Base-Base interactions energy: -92.616 where: short stacking energy: -53.638 Base-Backbone interact. energy: 0.455 local terms energy: -107.947736 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -630.037976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.037976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.037976 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -170.587 Base-Backbone interact. energy: 0.637 local terms energy: -202.188076 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -586.637605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637605 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.936 local terms energy: -198.935366 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -537.437228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437228 (E_RNA) where: Base-Base interactions energy: -353.054 where: short stacking energy: -179.189 Base-Backbone interact. energy: -1.933 local terms energy: -182.450208 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -461.625084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.625084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.625084 (E_RNA) where: Base-Base interactions energy: -296.452 where: short stacking energy: -152.848 Base-Backbone interact. energy: -1.142 local terms energy: -164.030968 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -472.672518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.672518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.672518 (E_RNA) where: Base-Base interactions energy: -285.658 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.866 local terms energy: -186.148683 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.150000 Total energy: -390.196464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.196464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.196464 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -112.551 Base-Backbone interact. energy: 1.661 local terms energy: -155.702779 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -331.592686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.592686 (E_RNA) where: Base-Base interactions energy: -181.318 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.468 local terms energy: -149.805926 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -297.310597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.310597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.310597 (E_RNA) where: Base-Base interactions energy: -183.096 where: short stacking energy: -90.462 Base-Backbone interact. energy: 5.066 local terms energy: -119.280227 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -178.663997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.663997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.663997 (E_RNA) where: Base-Base interactions energy: -71.583 where: short stacking energy: -52.767 Base-Backbone interact. energy: -0.388 local terms energy: -106.692628 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 10.581 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -215.443428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.443428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.443428 (E_RNA) where: Base-Base interactions energy: -99.231 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.786 local terms energy: -115.425762 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -620.278162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.278162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.278162 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -170.600 Base-Backbone interact. energy: -1.977 local terms energy: -201.481603 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -623.713323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.713323 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -200.303 Base-Backbone interact. energy: -0.483 local terms energy: -195.892784 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -537.417419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.417419 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -174.906 Base-Backbone interact. energy: 4.403 local terms energy: -169.240646 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -453.949015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.949015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.949015 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.808 local terms energy: -178.534334 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.117 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -452.066451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.066451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.066451 (E_RNA) where: Base-Base interactions energy: -285.397 where: short stacking energy: -116.156 Base-Backbone interact. energy: -1.225 local terms energy: -165.445127 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -381.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331153 (E_RNA) where: Base-Base interactions energy: -221.434 where: short stacking energy: -114.498 Base-Backbone interact. energy: 0.462 local terms energy: -160.359707 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -306.760864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.760864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.760864 (E_RNA) where: Base-Base interactions energy: -155.559 where: short stacking energy: -85.778 Base-Backbone interact. energy: 0.192 local terms energy: -151.394054 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -345.433491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.433491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.433491 (E_RNA) where: Base-Base interactions energy: -186.731 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.473 local terms energy: -158.229904 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -202.576810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.576810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.576810 (E_RNA) where: Base-Base interactions energy: -74.623 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.766 local terms energy: -127.187425 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -173.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.360482 (E_RNA) where: Base-Base interactions energy: -65.411 where: short stacking energy: -53.432 Base-Backbone interact. energy: -0.927 local terms energy: -107.022739 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -629.520090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.520090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.520090 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -184.001 Base-Backbone interact. energy: 0.206 local terms energy: -189.778252 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -619.199972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.199972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.199972 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -180.448 Base-Backbone interact. energy: -1.046 local terms energy: -212.232661 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -550.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584528 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -158.216 Base-Backbone interact. energy: -1.733 local terms energy: -201.010009 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -447.629581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.629581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.629581 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.550 local terms energy: -160.901126 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -494.685460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.685460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685460 (E_RNA) where: Base-Base interactions energy: -325.557 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.632 local terms energy: -168.496207 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -336.752878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.752878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.752878 (E_RNA) where: Base-Base interactions energy: -173.202 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.267 local terms energy: -163.284107 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -24.291 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -314.440695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440695 (E_RNA) where: Base-Base interactions energy: -171.893 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.872 local terms energy: -141.676095 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -341.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.532352 (E_RNA) where: Base-Base interactions energy: -194.041 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.780 local terms energy: -146.711320 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -187.822714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.822714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.822714 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -52.065 Base-Backbone interact. energy: -2.368 local terms energy: -114.793499 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: 14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -168.346556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.346556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.346556 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -46.386 Base-Backbone interact. energy: 0.805 local terms energy: -103.177550 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: 5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -643.839938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.839938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.839938 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -193.275 Base-Backbone interact. energy: -3.020 local terms energy: -215.075099 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 0.950000 Total energy: -603.791329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791329 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.824 local terms energy: -196.618792 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -45.752 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -552.961800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961800 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.523 local terms energy: -183.623172 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -41.204 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -464.324392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.324392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.324392 (E_RNA) where: Base-Base interactions energy: -289.292 where: short stacking energy: -151.922 Base-Backbone interact. energy: 0.602 local terms energy: -175.634217 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -486.287258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287258 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.810 local terms energy: -175.525061 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -360.520485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.520485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.520485 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.381 local terms energy: -153.267716 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -357.866015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.866015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.866015 (E_RNA) where: Base-Base interactions energy: -212.897 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.752 local terms energy: -144.216631 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -275.347708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.347708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.347708 (E_RNA) where: Base-Base interactions energy: -148.400 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.354 local terms energy: -126.593984 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -186.801384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.801384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.801384 (E_RNA) where: Base-Base interactions energy: -79.469 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.541 local terms energy: -106.791536 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 5.343 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -182.180027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.180027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.180027 (E_RNA) where: Base-Base interactions energy: -62.663 where: short stacking energy: -50.224 Base-Backbone interact. energy: -1.486 local terms energy: -118.030712 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: 1.503 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -650.282465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.282465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.282465 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -205.689 Base-Backbone interact. energy: -2.056 local terms energy: -203.853637 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 0.950000 Total energy: -606.978320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978320 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -179.810 Base-Backbone interact. energy: 1.174 local terms energy: -196.391760 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -550.086155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.086155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086155 (E_RNA) where: Base-Base interactions energy: -358.874 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.978 local terms energy: -190.233603 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.050000 Total energy: -493.256300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.256300 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -149.108 Base-Backbone interact. energy: -1.807 local terms energy: -176.765806 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -437.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.335596 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -149.101 Base-Backbone interact. energy: 0.650 local terms energy: -168.380127 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -366.742374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.742374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.742374 (E_RNA) where: Base-Base interactions energy: -197.697 where: short stacking energy: -97.558 Base-Backbone interact. energy: 1.016 local terms energy: -170.061074 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -328.758953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.758953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758953 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.781 local terms energy: -139.836589 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -20.159 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -204.198662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.198662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.198662 (E_RNA) where: Base-Base interactions energy: -84.192 where: short stacking energy: -71.596 Base-Backbone interact. energy: 0.124 local terms energy: -120.131315 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -253.371236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.371236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.371236 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -74.289 Base-Backbone interact. energy: -1.001 local terms energy: -119.494127 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -178.681916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.681916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.681916 (E_RNA) where: Base-Base interactions energy: -59.181 where: short stacking energy: -30.851 Base-Backbone interact. energy: 1.187 local terms energy: -120.688749 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -642.875022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.875022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.875022 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -187.636 Base-Backbone interact. energy: -0.773 local terms energy: -215.560141 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -606.362892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362892 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -172.269 Base-Backbone interact. energy: -1.188 local terms energy: -194.229410 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.003 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: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -553.184578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184578 (E_RNA) where: Base-Base interactions energy: -363.289 where: short stacking energy: -159.744 Base-Backbone interact. energy: -2.124 local terms energy: -187.771792 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -499.091490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.091490 (E_RNA) where: Base-Base interactions energy: -317.173 where: short stacking energy: -142.838 Base-Backbone interact. energy: -1.049 local terms energy: -180.869127 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.100000 Total energy: -414.762258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.762258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.762258 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -133.726 Base-Backbone interact. energy: -1.607 local terms energy: -176.956781 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -33.927 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -437.296384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.296384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.296384 (E_RNA) where: Base-Base interactions energy: -271.139 where: short stacking energy: -135.635 Base-Backbone interact. energy: -1.296 local terms energy: -164.861682 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -34.001 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -340.399723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.399723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.399723 (E_RNA) where: Base-Base interactions energy: -192.187 where: short stacking energy: -99.919 Base-Backbone interact. energy: -2.769 local terms energy: -145.443258 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -238.456404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.456404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.456404 (E_RNA) where: Base-Base interactions energy: -107.989 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.447 local terms energy: -130.020095 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -235.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.329074 (E_RNA) where: Base-Base interactions energy: -107.829 where: short stacking energy: -73.464 Base-Backbone interact. energy: 0.473 local terms energy: -127.973370 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -1.262 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -192.037630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037630 (E_RNA) where: Base-Base interactions energy: -77.318 where: short stacking energy: -70.438 Base-Backbone interact. energy: -2.382 local terms energy: -112.338045 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -652.860303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.860303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.860303 (E_RNA) where: Base-Base interactions energy: -454.243 where: short stacking energy: -192.820 Base-Backbone interact. energy: 0.474 local terms energy: -199.092116 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 0.950000 Total energy: -612.201571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.201571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201571 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -176.336 Base-Backbone interact. energy: 0.375 local terms energy: -197.497348 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -546.603706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603706 (E_RNA) where: Base-Base interactions energy: -356.564 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.636 local terms energy: -189.403877 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -520.482324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482324 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -156.556 Base-Backbone interact. energy: -1.219 local terms energy: -186.034610 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -393.268657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.268657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.268657 (E_RNA) where: Base-Base interactions energy: -228.766 where: short stacking energy: -123.964 Base-Backbone interact. energy: 1.169 local terms energy: -165.671206 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.150000 Total energy: -416.479441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.479441 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -116.497 Base-Backbone interact. energy: -1.412 local terms energy: -139.551916 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -346.569230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.569230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.569230 (E_RNA) where: Base-Base interactions energy: -196.574 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.363 local terms energy: -149.631978 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -210.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.543071 (E_RNA) where: Base-Base interactions energy: -92.712 where: short stacking energy: -54.825 Base-Backbone interact. energy: 0.981 local terms energy: -118.811925 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -262.131563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.131563 (E_RNA) where: Base-Base interactions energy: -139.392 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.633 local terms energy: -122.106556 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -182.258822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.258822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.258822 (E_RNA) where: Base-Base interactions energy: -59.048 where: short stacking energy: -37.541 Base-Backbone interact. energy: -2.212 local terms energy: -120.998262 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -630.100413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.100413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.100413 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -179.427 Base-Backbone interact. energy: -2.250 local terms energy: -197.002218 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -623.803368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.803368 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.606 local terms energy: -208.553236 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -519.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.489928 (E_RNA) where: Base-Base interactions energy: -324.883 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.810 local terms energy: -193.796721 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.050000 Total energy: -555.620612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620612 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -168.514 Base-Backbone interact. energy: -1.894 local terms energy: -181.630273 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -439.611260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.611260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.611260 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -135.904 Base-Backbone interact. energy: 0.655 local terms energy: -170.751422 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.040 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -418.996014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.996014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.996014 (E_RNA) where: Base-Base interactions energy: -247.574 where: short stacking energy: -138.938 Base-Backbone interact. energy: 0.280 local terms energy: -171.701850 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.082 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -345.197327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.197327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.197327 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -113.528 Base-Backbone interact. energy: 0.022 local terms energy: -138.640660 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -212.708150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.708150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.708150 (E_RNA) where: Base-Base interactions energy: -89.480 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.385 local terms energy: -122.843254 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -297.972345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972345 (E_RNA) where: Base-Base interactions energy: -140.980 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.386 local terms energy: -156.606730 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -168.160701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.160701 (E_RNA) where: Base-Base interactions energy: -62.359 where: short stacking energy: -44.954 Base-Backbone interact. energy: 2.632 local terms energy: -108.433485 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: 7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -626.586561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.586561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.586561 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.876 local terms energy: -195.641961 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -616.088225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088225 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -184.506 Base-Backbone interact. energy: -1.050 local terms energy: -199.036385 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -529.637247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.637247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637247 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -163.702 Base-Backbone interact. energy: -1.115 local terms energy: -197.372984 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -553.683819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683819 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -179.665 Base-Backbone interact. energy: -0.752 local terms energy: -191.327302 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -464.230586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230586 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -134.531 Base-Backbone interact. energy: -1.273 local terms energy: -176.102239 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -44.433 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -446.809679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.809679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.809679 (E_RNA) where: Base-Base interactions energy: -270.502 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.059 local terms energy: -176.249201 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -383.048740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.048740 (E_RNA) where: Base-Base interactions energy: -229.162 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.404 local terms energy: -153.482703 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.250000 Total energy: -286.715838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.715838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.715838 (E_RNA) where: Base-Base interactions energy: -161.611 where: short stacking energy: -96.365 Base-Backbone interact. energy: -1.332 local terms energy: -123.772802 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -18.959 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -193.885947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.885947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.885947 (E_RNA) where: Base-Base interactions energy: -81.452 where: short stacking energy: -52.717 Base-Backbone interact. energy: -1.000 local terms energy: -111.434225 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: 1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -177.556272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.556272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.556272 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.677 local terms energy: -109.391100 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: 3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -637.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.243335 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -200.615 Base-Backbone interact. energy: 0.928 local terms energy: -217.411008 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 0.950000 Total energy: -621.832754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.832754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.832754 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -178.179 Base-Backbone interact. energy: -0.266 local terms energy: -198.342459 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.765 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -596.217192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217192 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -186.266 Base-Backbone interact. energy: -1.201 local terms energy: -207.279582 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -553.575663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575663 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.370 local terms energy: -181.067328 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -469.604741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.604741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.604741 (E_RNA) where: Base-Base interactions energy: -304.550 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.249 local terms energy: -164.805391 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.150000 Total energy: -469.744718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.744718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.744718 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.274 local terms energy: -159.983039 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -393.307017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.307017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307017 (E_RNA) where: Base-Base interactions energy: -219.410 where: short stacking energy: -115.437 Base-Backbone interact. energy: 0.150 local terms energy: -174.047239 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -321.610320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.610320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.610320 (E_RNA) where: Base-Base interactions energy: -178.288 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.567 local terms energy: -142.755236 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -184.490680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.490680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.490680 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.589 local terms energy: -120.962630 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: 2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -165.692528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.692528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.692528 (E_RNA) where: Base-Base interactions energy: -58.457 where: short stacking energy: -53.331 Base-Backbone interact. energy: -0.535 local terms energy: -106.701222 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: 5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -624.571824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.571824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571824 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -189.298 Base-Backbone interact. energy: -2.616 local terms energy: -192.692419 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 0.950000 Total energy: -606.290673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290673 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.429 local terms energy: -203.520634 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.792 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -574.819340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819340 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -180.963 Base-Backbone interact. energy: -1.079 local terms energy: -202.423999 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -585.613340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.613340 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -186.322 Base-Backbone interact. energy: -0.133 local terms energy: -175.345688 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -480.898669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.898669 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -160.556 Base-Backbone interact. energy: 1.288 local terms energy: -162.936603 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.150000 Total energy: -473.011751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.011751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.011751 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -143.796 Base-Backbone interact. energy: -1.581 local terms energy: -168.251594 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -407.252272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.252272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.252272 (E_RNA) where: Base-Base interactions energy: -243.038 where: short stacking energy: -112.798 Base-Backbone interact. energy: -0.298 local terms energy: -163.916830 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -32.974 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -310.956884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.956884 (E_RNA) where: Base-Base interactions energy: -191.972 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.322 local terms energy: -118.662696 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -196.804849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.804849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.804849 (E_RNA) where: Base-Base interactions energy: -77.141 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.097 local terms energy: -119.567132 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -177.303332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.303332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.303332 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -58.490 Base-Backbone interact. energy: -1.217 local terms energy: -110.532001 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -639.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.588803 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -193.423 Base-Backbone interact. energy: -1.264 local terms energy: -199.242348 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -52.869 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -623.374774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.374774 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.548 local terms energy: -202.307112 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -51.478 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -609.328603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.328603 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -197.276 Base-Backbone interact. energy: -0.941 local terms energy: -194.827632 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -558.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866086 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -167.701 Base-Backbone interact. energy: 0.675 local terms energy: -190.970562 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -47.787 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -462.238544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238544 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -118.651 Base-Backbone interact. energy: -0.236 local terms energy: -180.253883 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -24.941 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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -466.200846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.200846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.200846 (E_RNA) where: Base-Base interactions energy: -302.151 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.191 local terms energy: -163.859256 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -378.657417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.657417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.657417 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -113.207 Base-Backbone interact. energy: 0.978 local terms energy: -148.344708 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -302.548312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.548312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548312 (E_RNA) where: Base-Base interactions energy: -170.568 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.724 local terms energy: -131.255564 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -9.314 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -211.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.941854 (E_RNA) where: Base-Base interactions energy: -100.423 where: short stacking energy: -64.767 Base-Backbone interact. energy: 1.253 local terms energy: -112.771250 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -172.776274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.776274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.776274 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.926 local terms energy: -105.496501 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: 5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -625.032432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.032432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.032432 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -185.073 Base-Backbone interact. energy: 0.005 local terms energy: -207.255094 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -55.204 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -613.910971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910971 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -176.070 Base-Backbone interact. energy: -1.184 local terms energy: -203.647424 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -613.060206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.060206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060206 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -188.395 Base-Backbone interact. energy: -0.465 local terms energy: -201.920092 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.050000 Total energy: -560.617511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617511 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -158.560 Base-Backbone interact. energy: -1.389 local terms energy: -193.798305 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -474.350686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.350686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.350686 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -133.779 Base-Backbone interact. energy: -1.330 local terms energy: -159.961650 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -469.573610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.573610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.573610 (E_RNA) where: Base-Base interactions energy: -309.026 where: short stacking energy: -147.011 Base-Backbone interact. energy: -1.665 local terms energy: -158.882771 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -359.455242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.455242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.455242 (E_RNA) where: Base-Base interactions energy: -203.130 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.769 local terms energy: -155.556988 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -280.586299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.586299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.586299 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.573 local terms energy: -122.778850 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -185.488511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.488511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.488511 (E_RNA) where: Base-Base interactions energy: -78.222 where: short stacking energy: -55.103 Base-Backbone interact. energy: 1.642 local terms energy: -108.909430 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: 5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -180.225531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.225531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.225531 (E_RNA) where: Base-Base interactions energy: -68.884 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.788 local terms energy: -110.552998 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 1.063 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -611.799062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799062 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -181.537 Base-Backbone interact. energy: -0.690 local terms energy: -197.484958 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 0.950000 Total energy: -614.169630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.169630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.169630 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -170.072 Base-Backbone interact. energy: -1.869 local terms energy: -203.754083 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -620.327882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.327882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.327882 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.077 local terms energy: -188.142543 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.050000 Total energy: -550.798823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798823 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.033 local terms energy: -184.760755 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -472.804527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.804527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.804527 (E_RNA) where: Base-Base interactions energy: -306.248 where: short stacking energy: -136.403 Base-Backbone interact. energy: -2.356 local terms energy: -164.200674 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.150000 Total energy: -431.951498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.951498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.951498 (E_RNA) where: Base-Base interactions energy: -287.724 where: short stacking energy: -131.306 Base-Backbone interact. energy: 0.186 local terms energy: -144.413000 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -362.231828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.231828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.231828 (E_RNA) where: Base-Base interactions energy: -201.868 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.871 local terms energy: -159.493006 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.250000 Total energy: -284.818744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.818744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818744 (E_RNA) where: Base-Base interactions energy: -161.615 where: short stacking energy: -82.488 Base-Backbone interact. energy: -1.852 local terms energy: -121.351980 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -216.464059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.464059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.464059 (E_RNA) where: Base-Base interactions energy: -92.692 where: short stacking energy: -64.369 Base-Backbone interact. energy: -0.577 local terms energy: -123.194575 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -166.977011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.977011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.977011 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -48.825 Base-Backbone interact. energy: 1.034 local terms energy: -113.411484 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 1.565 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -623.825211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.825211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.825211 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -170.511 Base-Backbone interact. energy: -3.639 local terms energy: -207.578589 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -54.698 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: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -640.837214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.837214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.837214 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -193.474 Base-Backbone interact. energy: -1.505 local terms energy: -197.341568 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -596.271561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271561 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -173.221 Base-Backbone interact. energy: -1.792 local terms energy: -200.674728 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.050000 Total energy: -566.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139092 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.349 local terms energy: -186.618382 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.047 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -521.528103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.528103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.528103 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -162.997 Base-Backbone interact. energy: -1.135 local terms energy: -176.116018 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -367.671447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.671447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.671447 (E_RNA) where: Base-Base interactions energy: -205.706 where: short stacking energy: -110.384 Base-Backbone interact. energy: 3.031 local terms energy: -164.996384 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -411.049446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.049446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.049446 (E_RNA) where: Base-Base interactions energy: -257.495 where: short stacking energy: -119.315 Base-Backbone interact. energy: 0.692 local terms energy: -154.246211 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -278.128968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.128968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.128968 (E_RNA) where: Base-Base interactions energy: -145.071 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.187 local terms energy: -132.870879 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -186.810704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.810704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.810704 (E_RNA) where: Base-Base interactions energy: -65.715 where: short stacking energy: -51.666 Base-Backbone interact. energy: -0.427 local terms energy: -120.669258 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -172.331530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.331530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.331530 (E_RNA) where: Base-Base interactions energy: -75.105 where: short stacking energy: -50.620 Base-Backbone interact. energy: -0.503 local terms energy: -96.723453 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: 10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -648.386618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.386618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.386618 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -197.140 Base-Backbone interact. energy: -0.907 local terms energy: -211.305850 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 0.950000 Total energy: -631.316317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.316317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.316317 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -182.802 Base-Backbone interact. energy: -1.994 local terms energy: -200.187030 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -595.288161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288161 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -167.898 Base-Backbone interact. energy: -1.142 local terms energy: -182.123344 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -553.589136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589136 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.267 local terms energy: -183.538541 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -526.358388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.358388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358388 (E_RNA) where: Base-Base interactions energy: -346.412 where: short stacking energy: -162.376 Base-Backbone interact. energy: 0.114 local terms energy: -180.060299 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -422.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.448026 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.138 local terms energy: -169.377854 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.200000 Total energy: -402.094327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.094327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.094327 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.886 local terms energy: -159.519472 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -301.517256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.517256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.517256 (E_RNA) where: Base-Base interactions energy: -169.440 where: short stacking energy: -110.968 Base-Backbone interact. energy: 3.050 local terms energy: -135.127174 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -241.726318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726318 (E_RNA) where: Base-Base interactions energy: -122.155 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.490 local terms energy: -119.081612 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -188.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.814385 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.801 local terms energy: -119.943076 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: 5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -636.076258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.076258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.076258 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -197.395 Base-Backbone interact. energy: -2.029 local terms energy: -204.822138 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -627.357755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.357755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.357755 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.617 local terms energy: -212.227282 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -610.290820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.290820 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -179.154 Base-Backbone interact. energy: -1.748 local terms energy: -207.355937 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.050000 Total energy: -558.895361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895361 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.836 local terms energy: -188.040701 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -543.595789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595789 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.908 local terms energy: -187.778298 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -422.680620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.680620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.680620 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -127.656 Base-Backbone interact. energy: 12.406 local terms energy: -169.577323 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -318.665846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.665846 (E_RNA) where: Base-Base interactions energy: -170.325 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.640 local terms energy: -147.700962 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.250000 Total energy: -308.666547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.666547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.666547 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -88.267 Base-Backbone interact. energy: 0.178 local terms energy: -127.749703 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -273.917119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.917119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917119 (E_RNA) where: Base-Base interactions energy: -134.910 where: short stacking energy: -71.280 Base-Backbone interact. energy: 1.380 local terms energy: -140.386337 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -215.993176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993176 (E_RNA) where: Base-Base interactions energy: -102.836 where: short stacking energy: -69.583 Base-Backbone interact. energy: -0.501 local terms energy: -112.656523 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -652.635750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.635750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.635750 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -180.964 Base-Backbone interact. energy: 0.700 local terms energy: -217.321936 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -61.462 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -628.606159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.606159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.606159 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -188.588 Base-Backbone interact. energy: 3.352 local terms energy: -206.383402 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -574.908947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908947 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -169.348 Base-Backbone interact. energy: 0.680 local terms energy: -198.318863 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -582.493756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.493756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493756 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -170.831 Base-Backbone interact. energy: -1.397 local terms energy: -190.728856 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -549.784684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.784684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784684 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -155.624 Base-Backbone interact. energy: -1.345 local terms energy: -189.139190 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -429.476309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.476309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476309 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -125.633 Base-Backbone interact. energy: 1.104 local terms energy: -161.517313 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -315.432932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.432932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.432932 (E_RNA) where: Base-Base interactions energy: -162.376 where: short stacking energy: -86.460 Base-Backbone interact. energy: 0.916 local terms energy: -153.973054 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -306.760907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.760907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.760907 (E_RNA) where: Base-Base interactions energy: -166.401 where: short stacking energy: -89.605 Base-Backbone interact. energy: -1.913 local terms energy: -138.446440 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -272.320129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.320129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.320129 (E_RNA) where: Base-Base interactions energy: -140.427 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.327 local terms energy: -131.565781 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -4.126 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: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -191.786501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.786501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.786501 (E_RNA) where: Base-Base interactions energy: -92.613 where: short stacking energy: -50.997 Base-Backbone interact. energy: 2.317 local terms energy: -101.490037 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -647.078882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.078882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.078882 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -198.477 Base-Backbone interact. energy: -1.342 local terms energy: -207.195976 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -616.643041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.643041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.643041 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -179.526 Base-Backbone interact. energy: -0.603 local terms energy: -204.253150 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -591.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721422 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -189.476 Base-Backbone interact. energy: 0.008 local terms energy: -199.680308 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -566.270571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270571 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.019 local terms energy: -194.863881 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.100000 Total energy: -552.984215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.984215 (E_RNA) where: Base-Base interactions energy: -363.533 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.037 local terms energy: -189.414500 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -511.388284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388284 (E_RNA) where: Base-Base interactions energy: -312.194 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.159 local terms energy: -199.035133 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -50.244 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -312.312419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312419 (E_RNA) where: Base-Base interactions energy: -172.050 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.141 local terms energy: -140.121297 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -297.004328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004328 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -85.100 Base-Backbone interact. energy: 3.493 local terms energy: -142.780066 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -247.358544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.358544 (E_RNA) where: Base-Base interactions energy: -119.131 where: short stacking energy: -52.043 Base-Backbone interact. energy: 3.257 local terms energy: -131.484338 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -179.470530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.470530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.470530 (E_RNA) where: Base-Base interactions energy: -65.167 where: short stacking energy: -57.916 Base-Backbone interact. energy: 1.429 local terms energy: -115.732433 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -638.300989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.300989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.300989 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -191.468 Base-Backbone interact. energy: -0.774 local terms energy: -212.115419 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -604.164529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164529 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -191.201 Base-Backbone interact. energy: -0.496 local terms energy: -207.949076 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -599.857188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857188 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -186.845 Base-Backbone interact. energy: -1.237 local terms energy: -207.267559 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -556.881365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881365 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -181.537 Base-Backbone interact. energy: -1.228 local terms energy: -182.552712 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -562.441633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441633 (E_RNA) where: Base-Base interactions energy: -355.704 where: short stacking energy: -154.855 Base-Backbone interact. energy: -2.389 local terms energy: -204.348893 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -486.458533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.458533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.458533 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.259 local terms energy: -168.115966 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -43.497 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -317.719746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.719746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.719746 (E_RNA) where: Base-Base interactions energy: -187.058 where: short stacking energy: -94.695 Base-Backbone interact. energy: 0.922 local terms energy: -131.583865 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -11.345 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -283.476113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476113 (E_RNA) where: Base-Base interactions energy: -146.506 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.333 local terms energy: -136.637270 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -256.401304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.401304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.401304 (E_RNA) where: Base-Base interactions energy: -117.358 where: short stacking energy: -70.420 Base-Backbone interact. energy: -1.049 local terms energy: -137.993506 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -24.285 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -182.672474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.672474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.672474 (E_RNA) where: Base-Base interactions energy: -68.566 where: short stacking energy: -47.373 Base-Backbone interact. energy: 2.931 local terms energy: -117.037161 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -639.393554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.393554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393554 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -193.347 Base-Backbone interact. energy: -0.617 local terms energy: -198.444935 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -620.787776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.787776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.787776 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -199.280 Base-Backbone interact. energy: -0.753 local terms energy: -203.696460 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -585.319954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319954 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.726 local terms energy: -191.632957 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -561.270561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270561 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -166.378 Base-Backbone interact. energy: 0.052 local terms energy: -188.896483 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -540.522097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522097 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -164.732 Base-Backbone interact. energy: 1.001 local terms energy: -184.424460 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -510.966404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966404 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.260 local terms energy: -161.855714 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -326.143178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.143178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.143178 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -104.415 Base-Backbone interact. energy: 0.192 local terms energy: -126.706234 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -214.362187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.362187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.362187 (E_RNA) where: Base-Base interactions energy: -106.811 where: short stacking energy: -62.048 Base-Backbone interact. energy: -0.909 local terms energy: -106.641745 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -253.581314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.581314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.581314 (E_RNA) where: Base-Base interactions energy: -115.742 where: short stacking energy: -67.320 Base-Backbone interact. energy: 1.055 local terms energy: -138.893571 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.752 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -165.996300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.996300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.996300 (E_RNA) where: Base-Base interactions energy: -66.106 where: short stacking energy: -58.037 Base-Backbone interact. energy: -0.159 local terms energy: -99.731447 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: 6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -641.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.150490 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -202.879 Base-Backbone interact. energy: -0.357 local terms energy: -208.377838 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 0.950000 Total energy: -619.562886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.562886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.562886 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -181.929 Base-Backbone interact. energy: 0.002 local terms energy: -204.100772 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -574.284212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.284212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284212 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.946 local terms energy: -189.578548 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -604.356631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.356631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356631 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.554 local terms energy: -205.450838 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -523.067153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.067153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067153 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -162.437 Base-Backbone interact. energy: 3.836 local terms energy: -188.317752 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -531.722360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722360 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -149.429 Base-Backbone interact. energy: 0.697 local terms energy: -182.578886 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -331.294719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294719 (E_RNA) where: Base-Base interactions energy: -193.314 where: short stacking energy: -102.101 Base-Backbone interact. energy: -1.085 local terms energy: -136.895765 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -195.341309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.341309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.341309 (E_RNA) where: Base-Base interactions energy: -74.874 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.985 local terms energy: -119.482160 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: 1.134 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -294.837748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.837748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.837748 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -88.849 Base-Backbone interact. energy: -1.469 local terms energy: -136.302249 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -165.158353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.158353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.158353 (E_RNA) where: Base-Base interactions energy: -58.008 where: short stacking energy: -44.238 Base-Backbone interact. energy: -0.293 local terms energy: -106.857197 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -632.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963271 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -183.590 Base-Backbone interact. energy: -0.174 local terms energy: -194.704339 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -620.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.542389 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -181.028 Base-Backbone interact. energy: -1.719 local terms energy: -203.080449 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.000000 Total energy: -592.616555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616555 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.030 local terms energy: -193.438325 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.050000 Total energy: -576.761929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761929 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.810 local terms energy: -195.167844 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -535.717159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.717159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717159 (E_RNA) where: Base-Base interactions energy: -370.466 where: short stacking energy: -169.196 Base-Backbone interact. energy: -1.635 local terms energy: -163.616126 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -537.156856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.156856 (E_RNA) where: Base-Base interactions energy: -354.525 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.244 local terms energy: -182.387843 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -323.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.059253 (E_RNA) where: Base-Base interactions energy: -170.238 where: short stacking energy: -89.172 Base-Backbone interact. energy: -1.638 local terms energy: -151.183648 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -244.300604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.300604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.300604 (E_RNA) where: Base-Base interactions energy: -121.337 where: short stacking energy: -71.562 Base-Backbone interact. energy: 0.276 local terms energy: -123.239617 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -201.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.319551 (E_RNA) where: Base-Base interactions energy: -72.966 where: short stacking energy: -63.024 Base-Backbone interact. energy: 1.688 local terms energy: -130.041283 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -165.962234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.962234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.962234 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.449 local terms energy: -109.951339 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: 11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -642.557472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.557472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.557472 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -192.413 Base-Backbone interact. energy: 0.100 local terms energy: -198.495319 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -637.277702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.277702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.277702 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -186.008 Base-Backbone interact. energy: -0.269 local terms energy: -208.581164 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.000000 Total energy: -587.740903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740903 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.833 local terms energy: -191.784915 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -594.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572253 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -180.566 Base-Backbone interact. energy: -0.376 local terms energy: -210.296076 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.100000 Total energy: -546.136276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136276 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.886 local terms energy: -185.844865 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -521.551822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.551822 (E_RNA) where: Base-Base interactions energy: -330.206 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.283 local terms energy: -191.063166 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -312.277415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277415 (E_RNA) where: Base-Base interactions energy: -172.475 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.952 local terms energy: -138.849933 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -229.328896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.328896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328896 (E_RNA) where: Base-Base interactions energy: -109.196 where: short stacking energy: -65.225 Base-Backbone interact. energy: -1.368 local terms energy: -118.764548 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -215.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.853542 (E_RNA) where: Base-Base interactions energy: -81.734 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.654 local terms energy: -133.465396 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -182.716189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.716189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.716189 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -33.491 Base-Backbone interact. energy: -1.596 local terms energy: -110.731122 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -638.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.816777 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -184.021 Base-Backbone interact. energy: -1.101 local terms energy: -201.064694 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -631.004899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.004899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.004899 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -181.808 Base-Backbone interact. energy: -1.310 local terms energy: -194.831892 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -585.831330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831330 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.835 local terms energy: -198.209660 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -584.187620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187620 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -177.391 Base-Backbone interact. energy: -0.110 local terms energy: -193.347355 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -540.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923270 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.451 local terms energy: -179.111174 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -504.127984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127984 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.780 local terms energy: -187.662352 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.200000 Total energy: -330.284914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.284914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.284914 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.405 local terms energy: -154.190683 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -244.402287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.402287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.402287 (E_RNA) where: Base-Base interactions energy: -108.798 where: short stacking energy: -49.974 Base-Backbone interact. energy: -2.168 local terms energy: -133.436832 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -195.214619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.214619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.214619 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -41.164 Base-Backbone interact. energy: 0.379 local terms energy: -133.447159 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -174.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.544321 (E_RNA) where: Base-Base interactions energy: -65.516 where: short stacking energy: -53.192 Base-Backbone interact. energy: 0.603 local terms energy: -109.631416 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -631.239448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.239448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.239448 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -191.717 Base-Backbone interact. energy: -0.345 local terms energy: -202.113290 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -636.914987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.914987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.914987 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.400 local terms energy: -198.628985 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.000000 Total energy: -592.966591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966591 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.504 local terms energy: -199.400955 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -565.317085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317085 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -172.778 Base-Backbone interact. energy: 0.652 local terms energy: -189.621953 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -543.670910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670910 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -165.354 Base-Backbone interact. energy: 0.980 local terms energy: -177.838211 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -502.235883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235883 (E_RNA) where: Base-Base interactions energy: -320.263 where: short stacking energy: -159.365 Base-Backbone interact. energy: -1.525 local terms energy: -180.447796 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.200000 Total energy: -312.479564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.479564 (E_RNA) where: Base-Base interactions energy: -187.876 where: short stacking energy: -97.247 Base-Backbone interact. energy: -0.598 local terms energy: -124.006010 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -13.744 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -211.141434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.141434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.141434 (E_RNA) where: Base-Base interactions energy: -97.061 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.997 local terms energy: -113.082909 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: 8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -187.652267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.652267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.652267 (E_RNA) where: Base-Base interactions energy: -67.637 where: short stacking energy: -55.932 Base-Backbone interact. energy: 0.351 local terms energy: -120.366367 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -167.986172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.986172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.986172 (E_RNA) where: Base-Base interactions energy: -48.556 where: short stacking energy: -36.429 Base-Backbone interact. energy: -1.097 local terms energy: -118.333126 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -632.035108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.035108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.035108 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -177.309 Base-Backbone interact. energy: -1.486 local terms energy: -202.591180 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -624.133642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.133642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.133642 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -180.915 Base-Backbone interact. energy: -0.830 local terms energy: -194.793152 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.000000 Total energy: -593.162108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162108 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -180.801 Base-Backbone interact. energy: -1.036 local terms energy: -215.605356 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -548.115717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115717 (E_RNA) where: Base-Base interactions energy: -364.660 where: short stacking energy: -170.203 Base-Backbone interact. energy: 0.162 local terms energy: -183.617069 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -564.412298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412298 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.312 local terms energy: -194.649517 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -56.194 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -531.993911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.993911 (E_RNA) where: Base-Base interactions energy: -337.843 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.306 local terms energy: -194.456843 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -43.799 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -329.640768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.640768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640768 (E_RNA) where: Base-Base interactions energy: -179.954 where: short stacking energy: -96.478 Base-Backbone interact. energy: 0.744 local terms energy: -150.430434 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -195.287574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.287574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.287574 (E_RNA) where: Base-Base interactions energy: -76.660 where: short stacking energy: -57.064 Base-Backbone interact. energy: -0.523 local terms energy: -118.103592 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -228.198957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.198957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.198957 (E_RNA) where: Base-Base interactions energy: -104.209 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.289 local terms energy: -123.700397 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -175.215142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.215142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.215142 (E_RNA) where: Base-Base interactions energy: -68.452 where: short stacking energy: -43.587 Base-Backbone interact. energy: 0.216 local terms energy: -106.979613 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -655.322650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.322650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.322650 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -198.144 Base-Backbone interact. energy: -1.295 local terms energy: -210.336513 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -629.663738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.663738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663738 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -192.828 Base-Backbone interact. energy: -0.708 local terms energy: -196.983118 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -577.315169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315169 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.552 local terms energy: -187.112820 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.050000 Total energy: -554.745630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745630 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -166.884 Base-Backbone interact. energy: 2.326 local terms energy: -184.885223 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.100000 Total energy: -524.598285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598285 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.086 local terms energy: -185.986225 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -507.983653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.983653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.983653 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.738 local terms energy: -175.374856 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.200000 Total energy: -313.292915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292915 (E_RNA) where: Base-Base interactions energy: -172.081 where: short stacking energy: -90.234 Base-Backbone interact. energy: -1.096 local terms energy: -140.116366 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -205.207795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.207795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.207795 (E_RNA) where: Base-Base interactions energy: -85.141 where: short stacking energy: -74.276 Base-Backbone interact. energy: 1.304 local terms energy: -121.371139 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -338.589238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.589238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.589238 (E_RNA) where: Base-Base interactions energy: -189.282 where: short stacking energy: -90.441 Base-Backbone interact. energy: 4.317 local terms energy: -153.624352 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -22.764 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -191.902617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.902617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.902617 (E_RNA) where: Base-Base interactions energy: -68.577 where: short stacking energy: -55.649 Base-Backbone interact. energy: 0.205 local terms energy: -123.530542 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -646.212430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.212430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.212430 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -200.835 Base-Backbone interact. energy: -1.150 local terms energy: -216.193453 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.950000 Total energy: -633.373395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.373395 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.584 local terms energy: -194.386847 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -587.814551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814551 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -179.052 Base-Backbone interact. energy: -1.761 local terms energy: -195.464558 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.050000 Total energy: -576.939604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939604 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.088 local terms energy: -190.460836 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -527.422407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422407 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.856 local terms energy: -158.299522 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -514.257007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.257007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.257007 (E_RNA) where: Base-Base interactions energy: -329.020 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.441 local terms energy: -184.796700 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -321.507233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.507233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.507233 (E_RNA) where: Base-Base interactions energy: -210.588 where: short stacking energy: -107.987 Base-Backbone interact. energy: -1.783 local terms energy: -109.136180 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -366.538107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.538107 (E_RNA) where: Base-Base interactions energy: -219.713 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.542 local terms energy: -146.283359 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -188.293283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.293283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.293283 (E_RNA) where: Base-Base interactions energy: -55.910 where: short stacking energy: -55.910 Base-Backbone interact. energy: -1.325 local terms energy: -131.058837 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -2.318 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -184.736090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.736090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.736090 (E_RNA) where: Base-Base interactions energy: -80.264 where: short stacking energy: -54.998 Base-Backbone interact. energy: 7.305 local terms energy: -111.776821 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -645.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.218216 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -198.123 Base-Backbone interact. energy: -0.680 local terms energy: -210.560658 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 0.950000 Total energy: -636.564497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.564497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.564497 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -185.409 Base-Backbone interact. energy: -1.753 local terms energy: -201.295270 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -598.685037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685037 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -178.617 Base-Backbone interact. energy: 0.477 local terms energy: -201.590261 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -56.304 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -578.618957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618957 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -171.277 Base-Backbone interact. energy: -1.151 local terms energy: -192.813264 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -47.063 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -512.099236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099236 (E_RNA) where: Base-Base interactions energy: -327.619 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.192 local terms energy: -184.288440 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.908863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908863 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.573 local terms energy: -184.603494 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -369.742575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.742575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.742575 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -121.785 Base-Backbone interact. energy: 1.191 local terms energy: -132.696167 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.250000 Total energy: -309.452137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.452137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.452137 (E_RNA) where: Base-Base interactions energy: -168.978 where: short stacking energy: -84.727 Base-Backbone interact. energy: 0.143 local terms energy: -140.617400 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -179.262129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.262129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.262129 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -53.025 Base-Backbone interact. energy: -1.356 local terms energy: -119.452840 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: 3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -163.624914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.624914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.624914 (E_RNA) where: Base-Base interactions energy: -51.549 where: short stacking energy: -42.345 Base-Backbone interact. energy: 1.583 local terms energy: -113.658240 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: 8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -653.912998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.912998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.912998 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -191.114 Base-Backbone interact. energy: -1.069 local terms energy: -212.498663 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -639.981287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.981287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.981287 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -186.648 Base-Backbone interact. energy: -4.035 local terms energy: -218.947847 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.000000 Total energy: -591.328367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328367 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -181.573 Base-Backbone interact. energy: -0.598 local terms energy: -190.543518 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.050000 Total energy: -595.265084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265084 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.953 local terms energy: -200.770357 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -505.598318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598318 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.141 local terms energy: -164.623404 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -568.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723985 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -173.696 Base-Backbone interact. energy: 3.419 local terms energy: -172.508576 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.200000 Total energy: -400.681568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.681568 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.487 local terms energy: -162.341845 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -305.665716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.665716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.665716 (E_RNA) where: Base-Base interactions energy: -165.236 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.426 local terms energy: -140.003627 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -181.079653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.079653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.079653 (E_RNA) where: Base-Base interactions energy: -70.945 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.722 local terms energy: -109.412557 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -162.762917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.762917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.762917 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -28.225 Base-Backbone interact. energy: 1.696 local terms energy: -125.963167 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -643.263526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.263526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.263526 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -181.635 Base-Backbone interact. energy: -3.279 local terms energy: -216.962366 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -643.491711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.491711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.491711 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -191.573 Base-Backbone interact. energy: -0.323 local terms energy: -201.599740 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -621.688852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.688852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.688852 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -180.268 Base-Backbone interact. energy: -0.871 local terms energy: -185.813822 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.050000 Total energy: -574.846051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846051 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.947 local terms energy: -202.346509 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -553.410239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.410239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410239 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -153.659 Base-Backbone interact. energy: -2.075 local terms energy: -193.835470 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.150000 Total energy: -501.916305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.916305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.916305 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.607 local terms energy: -183.258771 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -408.251957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.251957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.251957 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -129.364 Base-Backbone interact. energy: -2.734 local terms energy: -152.050342 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.250000 Total energy: -305.156586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.156586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.156586 (E_RNA) where: Base-Base interactions energy: -173.113 where: short stacking energy: -103.179 Base-Backbone interact. energy: -1.318 local terms energy: -130.725502 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -178.001909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.001909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.001909 (E_RNA) where: Base-Base interactions energy: -59.200 where: short stacking energy: -53.840 Base-Backbone interact. energy: 0.380 local terms energy: -119.181803 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -184.622056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.622056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.622056 (E_RNA) where: Base-Base interactions energy: -57.769 where: short stacking energy: -52.087 Base-Backbone interact. energy: -0.651 local terms energy: -126.202130 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -661.711017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.711017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.711017 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -186.504 Base-Backbone interact. energy: -1.717 local terms energy: -211.412153 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -57.698 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -642.688613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.688613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.688613 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -183.939 Base-Backbone interact. energy: -1.045 local terms energy: -203.488575 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -606.876908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.876908 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -181.973 Base-Backbone interact. energy: -1.891 local terms energy: -193.469428 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -589.919688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919688 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -180.167 Base-Backbone interact. energy: -0.121 local terms energy: -179.909626 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -557.190426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.190426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190426 (E_RNA) where: Base-Base interactions energy: -367.454 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.163 local terms energy: -189.573390 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.150000 Total energy: -520.796129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.796129 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.849 local terms energy: -179.985419 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.200000 Total energy: -420.059013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.059013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.059013 (E_RNA) where: Base-Base interactions energy: -255.340 where: short stacking energy: -115.495 Base-Backbone interact. energy: 1.011 local terms energy: -165.730349 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.250000 Total energy: -307.779036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.779036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.779036 (E_RNA) where: Base-Base interactions energy: -175.514 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.219 local terms energy: -132.045950 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -186.363074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.363074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.363074 (E_RNA) where: Base-Base interactions energy: -63.094 where: short stacking energy: -45.869 Base-Backbone interact. energy: -1.092 local terms energy: -122.177139 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: 12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -211.129634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.129634 (E_RNA) where: Base-Base interactions energy: -93.611 where: short stacking energy: -53.916 Base-Backbone interact. energy: 0.007 local terms energy: -117.525257 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -662.417637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.417637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.417637 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -189.708 Base-Backbone interact. energy: -0.275 local terms energy: -219.940192 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 0.950000 Total energy: -629.899968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.899968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.899968 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -178.010 Base-Backbone interact. energy: -1.994 local terms energy: -203.491686 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -622.146798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.146798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.146798 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -190.823 Base-Backbone interact. energy: -1.409 local terms energy: -196.439603 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -607.459034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459034 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -196.457 Base-Backbone interact. energy: -0.662 local terms energy: -197.688735 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -57.218 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -543.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916704 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.261 local terms energy: -177.314703 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -43.682 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -470.801274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.801274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.801274 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.634 local terms energy: -171.031723 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -443.138157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.138157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.138157 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.196 local terms energy: -169.256165 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -309.042133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.042133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.042133 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -92.956 Base-Backbone interact. energy: -0.380 local terms energy: -146.192705 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -183.744994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.744994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.744994 (E_RNA) where: Base-Base interactions energy: -74.376 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.695 local terms energy: -108.673565 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -191.856495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.856495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.856495 (E_RNA) where: Base-Base interactions energy: -70.376 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.814 local terms energy: -120.666529 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -676.373484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.373484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.373484 (E_RNA) where: Base-Base interactions energy: -460.106 where: short stacking energy: -194.608 Base-Backbone interact. energy: -0.194 local terms energy: -216.073019 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -629.550488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.550488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.550488 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -194.279 Base-Backbone interact. energy: -0.404 local terms energy: -206.926698 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -56.798 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -597.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124939 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.621 local terms energy: -196.046104 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -606.194488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.194488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194488 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -193.479 Base-Backbone interact. energy: -0.624 local terms energy: -193.888637 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.100000 Total energy: -487.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579775 (E_RNA) where: Base-Base interactions energy: -318.868 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.374 local terms energy: -168.338313 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.369 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -489.314005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.314005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314005 (E_RNA) where: Base-Base interactions energy: -293.975 where: short stacking energy: -146.118 Base-Backbone interact. energy: 0.012 local terms energy: -195.350737 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.200000 Total energy: -455.461625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.461625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.461625 (E_RNA) where: Base-Base interactions energy: -281.581 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.964 local terms energy: -172.917206 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -301.023486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.023486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.023486 (E_RNA) where: Base-Base interactions energy: -188.383 where: short stacking energy: -87.508 Base-Backbone interact. energy: -2.507 local terms energy: -110.134271 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -196.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147445 (E_RNA) where: Base-Base interactions energy: -81.770 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.183 local terms energy: -114.195284 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -155.322833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.322833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.322833 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -38.560 Base-Backbone interact. energy: -1.020 local terms energy: -108.613713 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: 11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -646.482503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.482503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.482503 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -187.596 Base-Backbone interact. energy: -0.494 local terms energy: -206.277377 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -646.535052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.535052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.535052 (E_RNA) where: Base-Base interactions energy: -458.626 where: short stacking energy: -201.523 Base-Backbone interact. energy: -0.840 local terms energy: -187.068426 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -595.794345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794345 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -181.444 Base-Backbone interact. energy: -1.132 local terms energy: -198.203070 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -609.045536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045536 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.943 local terms energy: -181.680837 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.100000 Total energy: -512.837481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.837481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.837481 (E_RNA) where: Base-Base interactions energy: -335.712 where: short stacking energy: -156.510 Base-Backbone interact. energy: 1.746 local terms energy: -178.871510 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -494.047531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.047531 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -144.369 Base-Backbone interact. energy: 0.650 local terms energy: -177.817892 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -444.223719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.223719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.223719 (E_RNA) where: Base-Base interactions energy: -270.767 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.834 local terms energy: -172.622714 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -297.202136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.202136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.202136 (E_RNA) where: Base-Base interactions energy: -157.305 where: short stacking energy: -84.744 Base-Backbone interact. energy: -0.679 local terms energy: -139.218324 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -173.375739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.375739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.375739 (E_RNA) where: Base-Base interactions energy: -52.970 where: short stacking energy: -47.386 Base-Backbone interact. energy: -0.504 local terms energy: -119.902141 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -171.996547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.996547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.996547 (E_RNA) where: Base-Base interactions energy: -62.548 where: short stacking energy: -51.565 Base-Backbone interact. energy: -0.441 local terms energy: -109.007700 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -643.231784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.231784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.231784 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -193.384 Base-Backbone interact. energy: -1.497 local terms energy: -217.759911 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -60.262 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -618.809183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.809183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.809183 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -196.295 Base-Backbone interact. energy: 0.340 local terms energy: -204.665485 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.000000 Total energy: -639.353988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.353988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.353988 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -189.312 Base-Backbone interact. energy: -1.503 local terms energy: -202.509528 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -57.028 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -601.336862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336862 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -183.066 Base-Backbone interact. energy: -0.517 local terms energy: -200.143360 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.100000 Total energy: -540.933157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933157 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -163.313 Base-Backbone interact. energy: -1.624 local terms energy: -188.688355 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -472.297751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.297751 (E_RNA) where: Base-Base interactions energy: -307.836 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.696 local terms energy: -163.765989 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -37.835 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -461.875096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.875096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.875096 (E_RNA) where: Base-Base interactions energy: -290.130 where: short stacking energy: -123.529 Base-Backbone interact. energy: -1.241 local terms energy: -170.503463 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.250000 Total energy: -285.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720554 (E_RNA) where: Base-Base interactions energy: -156.851 where: short stacking energy: -84.992 Base-Backbone interact. energy: 0.615 local terms energy: -129.484468 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -18.260 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -190.801426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.801426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.801426 (E_RNA) where: Base-Base interactions energy: -59.638 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.800 local terms energy: -130.363410 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -181.558165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.558165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.558165 (E_RNA) where: Base-Base interactions energy: -71.238 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.691 local terms energy: -109.629550 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -655.211759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.211759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.211759 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -202.849 Base-Backbone interact. energy: -0.692 local terms energy: -222.865914 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -63.330 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -619.933629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.933629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.933629 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -187.821 Base-Backbone interact. energy: -1.205 local terms energy: -196.264966 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -656.798015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.798015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.798015 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -196.016 Base-Backbone interact. energy: -0.117 local terms energy: -208.150782 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -582.850240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.850240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850240 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -164.145 Base-Backbone interact. energy: -1.332 local terms energy: -188.174634 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -47.406 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -545.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627617 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.409 local terms energy: -168.449879 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.150000 Total energy: -482.136333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.136333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.136333 (E_RNA) where: Base-Base interactions energy: -314.809 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.549 local terms energy: -166.777828 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -477.036434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036434 (E_RNA) where: Base-Base interactions energy: -309.776 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.383 local terms energy: -166.877522 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.250000 Total energy: -304.139348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.139348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139348 (E_RNA) where: Base-Base interactions energy: -166.197 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.568 local terms energy: -137.374200 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -202.362958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.362958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.362958 (E_RNA) where: Base-Base interactions energy: -82.484 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.265 local terms energy: -119.613653 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -177.912771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.912771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.912771 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.640 local terms energy: -107.373478 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -646.600582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.600582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.600582 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -181.033 Base-Backbone interact. energy: -1.260 local terms energy: -204.609507 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -665.641939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.641939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.641939 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -205.868 Base-Backbone interact. energy: -0.683 local terms energy: -216.056933 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -590.705361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705361 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -181.533 Base-Backbone interact. energy: -0.273 local terms energy: -196.142427 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -615.936269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.936269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.936269 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -178.094 Base-Backbone interact. energy: -1.858 local terms energy: -181.675256 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -586.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793417 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -180.827 Base-Backbone interact. energy: 0.543 local terms energy: -174.354728 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -503.291224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291224 (E_RNA) where: Base-Base interactions energy: -319.042 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.669 local terms energy: -183.579973 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -455.662874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.662874 (E_RNA) where: Base-Base interactions energy: -292.488 where: short stacking energy: -130.365 Base-Backbone interact. energy: 0.561 local terms energy: -163.736263 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -302.311404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311404 (E_RNA) where: Base-Base interactions energy: -175.817 where: short stacking energy: -94.019 Base-Backbone interact. energy: 1.701 local terms energy: -128.196113 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -214.212948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.212948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.212948 (E_RNA) where: Base-Base interactions energy: -87.830 where: short stacking energy: -50.841 Base-Backbone interact. energy: 0.013 local terms energy: -126.395604 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: 5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -172.994804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.994804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.994804 (E_RNA) where: Base-Base interactions energy: -56.268 where: short stacking energy: -42.576 Base-Backbone interact. energy: -1.007 local terms energy: -115.720517 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -672.264440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.264440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.264440 (E_RNA) where: Base-Base interactions energy: -456.258 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.473 local terms energy: -215.533415 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -62.433 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -624.294874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.294874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.294874 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -192.405 Base-Backbone interact. energy: -0.950 local terms energy: -196.343699 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -51.917 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -626.715740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.715740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.715740 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -184.126 Base-Backbone interact. energy: -1.405 local terms energy: -189.595379 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.050000 Total energy: -585.857391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857391 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -170.890 Base-Backbone interact. energy: -1.580 local terms energy: -190.100212 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -608.425764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425764 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.072 local terms energy: -199.540804 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.150000 Total energy: -513.848897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.848897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.848897 (E_RNA) where: Base-Base interactions energy: -341.108 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.150 local terms energy: -172.591038 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -460.664171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664171 (E_RNA) where: Base-Base interactions energy: -295.010 where: short stacking energy: -129.298 Base-Backbone interact. energy: -2.051 local terms energy: -163.603174 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.250000 Total energy: -264.738590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.738590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.738590 (E_RNA) where: Base-Base interactions energy: -148.629 where: short stacking energy: -74.004 Base-Backbone interact. energy: -1.338 local terms energy: -114.770984 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -175.644683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.644683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.644683 (E_RNA) where: Base-Base interactions energy: -69.988 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.705 local terms energy: -104.951645 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: 3.581 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: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -181.200530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.200530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.200530 (E_RNA) where: Base-Base interactions energy: -69.221 where: short stacking energy: -69.184 Base-Backbone interact. energy: 0.051 local terms energy: -112.030585 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -676.320619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.320619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.320619 (E_RNA) where: Base-Base interactions energy: -458.250 where: short stacking energy: -204.982 Base-Backbone interact. energy: -1.006 local terms energy: -217.064134 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -61.111 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -621.555856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.555856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.555856 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -181.400 Base-Backbone interact. energy: -2.347 local terms energy: -206.364936 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -622.597024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.597024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.597024 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -179.649 Base-Backbone interact. energy: -0.311 local terms energy: -206.067419 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -607.778609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.778609 (E_RNA) where: Base-Base interactions energy: -423.586 where: short stacking energy: -185.592 Base-Backbone interact. energy: -2.284 local terms energy: -181.908902 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -55.012 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -596.310275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310275 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -173.689 Base-Backbone interact. energy: 0.062 local terms energy: -189.941779 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -538.141286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141286 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.358 local terms energy: -186.362078 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -477.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.709213 (E_RNA) where: Base-Base interactions energy: -305.235 where: short stacking energy: -135.146 Base-Backbone interact. energy: 0.806 local terms energy: -173.279982 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.250000 Total energy: -273.373020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.373020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.373020 (E_RNA) where: Base-Base interactions energy: -146.854 where: short stacking energy: -82.516 Base-Backbone interact. energy: -0.589 local terms energy: -125.929712 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -12.280 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -181.213210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.213210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.213210 (E_RNA) where: Base-Base interactions energy: -79.547 where: short stacking energy: -66.199 Base-Backbone interact. energy: 0.109 local terms energy: -101.774499 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -175.696509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.696509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.696509 (E_RNA) where: Base-Base interactions energy: -62.402 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.819 local terms energy: -112.475058 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -631.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.523895 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.849 local terms energy: -207.831408 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -671.064691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.064691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.064691 (E_RNA) where: Base-Base interactions energy: -459.767 where: short stacking energy: -211.273 Base-Backbone interact. energy: -1.764 local terms energy: -209.533678 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -627.265133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.265133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.265133 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -188.587 Base-Backbone interact. energy: -0.495 local terms energy: -194.502788 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -594.617244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617244 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -172.208 Base-Backbone interact. energy: 0.708 local terms energy: -201.429493 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.100000 Total energy: -530.100115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100115 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -151.554 Base-Backbone interact. energy: 3.489 local terms energy: -174.319433 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -568.119516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119516 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -155.492 Base-Backbone interact. energy: -2.370 local terms energy: -188.458562 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -50.801 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -469.984185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.984185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.984185 (E_RNA) where: Base-Base interactions energy: -303.683 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.427 local terms energy: -165.874276 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -282.170004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.170004 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.062 local terms energy: -124.629913 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -182.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.168490 (E_RNA) where: Base-Base interactions energy: -66.272 where: short stacking energy: -56.559 Base-Backbone interact. energy: 0.409 local terms energy: -116.305074 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -5.478 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -185.884576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.884576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.884576 (E_RNA) where: Base-Base interactions energy: -79.544 where: short stacking energy: -50.304 Base-Backbone interact. energy: -1.835 local terms energy: -104.505508 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -623.285312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.285312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285312 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.906 local terms energy: -200.023764 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -626.525462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.525462 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -191.057 Base-Backbone interact. energy: -0.038 local terms energy: -203.980692 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -663.498048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.498048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.498048 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.210 local terms energy: -214.657570 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -609.785645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785645 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.942 local terms energy: -192.194227 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -556.658694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.658694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658694 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.576 local terms energy: -183.480464 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -525.018660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.018660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.018660 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.282 local terms energy: -167.441720 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -488.571562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.571562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.571562 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.209 local terms energy: -167.564175 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.250000 Total energy: -292.085944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.085944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085944 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -83.083 Base-Backbone interact. energy: -1.284 local terms energy: -129.793387 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -171.233899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.233899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.233899 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -44.756 Base-Backbone interact. energy: -0.125 local terms energy: -107.763985 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: 2.280 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -182.498237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.498237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.498237 (E_RNA) where: Base-Base interactions energy: -59.584 where: short stacking energy: -44.040 Base-Backbone interact. energy: -1.014 local terms energy: -121.900003 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -629.409875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.409875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.409875 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -180.317 Base-Backbone interact. energy: -1.455 local terms energy: -201.178656 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -618.403773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.403773 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -176.511 Base-Backbone interact. energy: -1.984 local terms energy: -205.131054 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -647.192007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.192007 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -197.138 Base-Backbone interact. energy: 0.506 local terms energy: -215.650092 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -614.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569112 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -190.808 Base-Backbone interact. energy: -0.835 local terms energy: -195.706278 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -553.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.305155 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.713 local terms energy: -177.664154 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -579.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544165 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -167.917 Base-Backbone interact. energy: 1.066 local terms energy: -175.824357 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -43.563 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -500.425629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.425629 (E_RNA) where: Base-Base interactions energy: -314.080 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.207 local terms energy: -186.138402 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.250000 Total energy: -294.237411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.237411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.237411 (E_RNA) where: Base-Base interactions energy: -161.726 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.734 local terms energy: -131.777579 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -200.467166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.467166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.467166 (E_RNA) where: Base-Base interactions energy: -94.014 where: short stacking energy: -64.750 Base-Backbone interact. energy: -1.331 local terms energy: -105.122580 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -171.899989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.899989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.899989 (E_RNA) where: Base-Base interactions energy: -55.262 where: short stacking energy: -39.386 Base-Backbone interact. energy: -2.562 local terms energy: -114.076233 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -648.372273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.372273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372273 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -181.601 Base-Backbone interact. energy: -0.745 local terms energy: -209.182653 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -656.657841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.657841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.657841 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -211.013 Base-Backbone interact. energy: -0.116 local terms energy: -213.152864 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -608.609532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.609532 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -183.818 Base-Backbone interact. energy: -1.954 local terms energy: -196.841981 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -643.181392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.181392 (E_RNA) where: Base-Base interactions energy: -450.384 where: short stacking energy: -188.932 Base-Backbone interact. energy: -0.096 local terms energy: -192.700668 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -533.035721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.035721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035721 (E_RNA) where: Base-Base interactions energy: -351.798 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.448 local terms energy: -180.789537 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -520.557168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.557168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.557168 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.157 local terms energy: -171.144486 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -477.453283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.453283 (E_RNA) where: Base-Base interactions energy: -296.167 where: short stacking energy: -129.994 Base-Backbone interact. energy: 2.828 local terms energy: -184.114580 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.250000 Total energy: -311.270860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.270860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.270860 (E_RNA) where: Base-Base interactions energy: -164.124 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.133 local terms energy: -147.014406 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -186.607556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.607556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.607556 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -67.068 Base-Backbone interact. energy: -0.370 local terms energy: -117.475721 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -175.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.605437 (E_RNA) where: Base-Base interactions energy: -81.634 where: short stacking energy: -69.936 Base-Backbone interact. energy: 0.480 local terms energy: -94.450519 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -676.194208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.194208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.194208 (E_RNA) where: Base-Base interactions energy: -461.332 where: short stacking energy: -210.009 Base-Backbone interact. energy: 0.017 local terms energy: -214.879361 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -625.526565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.526565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.526565 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.414 local terms energy: -200.916570 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.000000 Total energy: -611.084416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.084416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084416 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -185.872 Base-Backbone interact. energy: -2.488 local terms energy: -198.299630 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -612.855042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855042 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.787 local terms energy: -201.112453 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.100000 Total energy: -537.643435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.643435 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.262 local terms energy: -169.107048 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.150000 Total energy: -497.429727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.429727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.429727 (E_RNA) where: Base-Base interactions energy: -320.676 where: short stacking energy: -127.378 Base-Backbone interact. energy: 1.525 local terms energy: -178.278577 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -506.021875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.021875 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -145.766 Base-Backbone interact. energy: 0.805 local terms energy: -173.404209 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -304.183656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.183656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.183656 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.488 local terms energy: -152.273286 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -193.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.435702 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -50.344 Base-Backbone interact. energy: -0.986 local terms energy: -123.157300 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -7.385 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -157.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.269441 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.886 local terms energy: -106.383751 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -675.401638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.401638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.401638 (E_RNA) where: Base-Base interactions energy: -454.808 where: short stacking energy: -212.821 Base-Backbone interact. energy: -0.060 local terms energy: -220.534516 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -614.964254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.964254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964254 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -173.880 Base-Backbone interact. energy: -1.780 local terms energy: -192.269796 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -627.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.358125 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.849 local terms energy: -216.497957 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.050000 Total energy: -616.372860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.372860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372860 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -192.898 Base-Backbone interact. energy: -0.824 local terms energy: -196.971355 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -552.530488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530488 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.352 local terms energy: -185.624442 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -472.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188145 (E_RNA) where: Base-Base interactions energy: -302.612 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.883 local terms energy: -168.693040 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -451.821274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.821274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.821274 (E_RNA) where: Base-Base interactions energy: -303.783 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.539 local terms energy: -147.498897 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -280.744895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.744895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.744895 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -88.455 Base-Backbone interact. energy: 0.199 local terms energy: -132.570524 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -200.848315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.848315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.848315 (E_RNA) where: Base-Base interactions energy: -67.575 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.932 local terms energy: -132.341096 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -170.823980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.823980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.823980 (E_RNA) where: Base-Base interactions energy: -65.847 where: short stacking energy: -43.007 Base-Backbone interact. energy: -1.519 local terms energy: -103.458604 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: 4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -665.799861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.799861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.799861 (E_RNA) where: Base-Base interactions energy: -453.702 where: short stacking energy: -212.475 Base-Backbone interact. energy: 0.060 local terms energy: -212.157843 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -644.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.799846 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -176.515 Base-Backbone interact. energy: -2.595 local terms energy: -207.776137 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.000000 Total energy: -635.587614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.587614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587614 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -180.394 Base-Backbone interact. energy: -1.070 local terms energy: -204.371170 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.050000 Total energy: -601.093338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093338 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -184.800 Base-Backbone interact. energy: -0.004 local terms energy: -216.850432 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -534.428891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428891 (E_RNA) where: Base-Base interactions energy: -348.165 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.472 local terms energy: -185.791711 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -454.977362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977362 (E_RNA) where: Base-Base interactions energy: -292.979 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.190 local terms energy: -161.808385 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -38.852 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -464.504999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.504999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.504999 (E_RNA) where: Base-Base interactions energy: -307.577 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.299 local terms energy: -156.628880 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -268.619602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.619602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.619602 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -85.256 Base-Backbone interact. energy: -0.403 local terms energy: -118.240441 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -11.489 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -205.130410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.130410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.130410 (E_RNA) where: Base-Base interactions energy: -92.444 where: short stacking energy: -45.079 Base-Backbone interact. energy: -1.034 local terms energy: -111.652380 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -172.882209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.882209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.882209 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -49.176 Base-Backbone interact. energy: 1.258 local terms energy: -110.342977 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -673.135210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.135210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.135210 (E_RNA) where: Base-Base interactions energy: -449.352 where: short stacking energy: -204.902 Base-Backbone interact. energy: -0.225 local terms energy: -223.558402 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 0.950000 Total energy: -642.037042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.037042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.037042 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -188.863 Base-Backbone interact. energy: -0.803 local terms energy: -206.920336 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -621.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.773046 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -195.510 Base-Backbone interact. energy: 0.247 local terms energy: -190.603273 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.050000 Total energy: -606.475124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475124 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.451 local terms energy: -195.037216 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -556.495770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495770 (E_RNA) where: Base-Base interactions energy: -353.409 where: short stacking energy: -162.676 Base-Backbone interact. energy: -1.778 local terms energy: -201.309292 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -474.733715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.733715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.733715 (E_RNA) where: Base-Base interactions energy: -290.621 where: short stacking energy: -143.843 Base-Backbone interact. energy: 0.521 local terms energy: -184.634015 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -394.758178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.758178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.758178 (E_RNA) where: Base-Base interactions energy: -242.886 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.796 local terms energy: -151.075990 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -200.173539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.173539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.173539 (E_RNA) where: Base-Base interactions energy: -76.492 where: short stacking energy: -61.875 Base-Backbone interact. energy: 1.164 local terms energy: -124.845105 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: 5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -277.231721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.231721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.231721 (E_RNA) where: Base-Base interactions energy: -138.516 where: short stacking energy: -90.909 Base-Backbone interact. energy: 1.053 local terms energy: -139.768972 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -174.996164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.996164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.996164 (E_RNA) where: Base-Base interactions energy: -75.219 where: short stacking energy: -63.675 Base-Backbone interact. energy: 0.246 local terms energy: -100.023408 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -679.147509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.147509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.147509 (E_RNA) where: Base-Base interactions energy: -451.379 where: short stacking energy: -209.567 Base-Backbone interact. energy: 0.046 local terms energy: -227.814285 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -630.304720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.304720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.304720 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.485 local terms energy: -205.118993 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -608.279923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279923 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -190.509 Base-Backbone interact. energy: -0.366 local terms energy: -197.946257 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.050000 Total energy: -626.555987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.555987 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -185.375 Base-Backbone interact. energy: -0.445 local terms energy: -192.438210 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -535.649369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649369 (E_RNA) where: Base-Base interactions energy: -348.005 where: short stacking energy: -155.745 Base-Backbone interact. energy: 0.373 local terms energy: -188.016863 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.150000 Total energy: -460.794759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.794759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.794759 (E_RNA) where: Base-Base interactions energy: -301.671 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.639 local terms energy: -158.484342 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -384.281136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281136 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -114.985 Base-Backbone interact. energy: 5.626 local terms energy: -145.200165 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -240.117446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.117446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.117446 (E_RNA) where: Base-Base interactions energy: -105.303 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.380 local terms energy: -134.434008 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -266.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.301408 (E_RNA) where: Base-Base interactions energy: -139.056 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.358 local terms energy: -126.887360 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -184.304925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.304925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.304925 (E_RNA) where: Base-Base interactions energy: -65.331 where: short stacking energy: -61.790 Base-Backbone interact. energy: 2.603 local terms energy: -121.577285 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -674.760221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.760221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.760221 (E_RNA) where: Base-Base interactions energy: -457.435 where: short stacking energy: -214.151 Base-Backbone interact. energy: -0.336 local terms energy: -216.990148 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -65.548 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 0.950000 Total energy: -613.481996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.481996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481996 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -164.084 Base-Backbone interact. energy: -1.268 local terms energy: -202.972453 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -48.920 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -632.818555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.818555 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -196.037 Base-Backbone interact. energy: -0.007 local terms energy: -202.887334 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -596.876242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876242 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.069 local terms energy: -196.110640 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.100000 Total energy: -540.497107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.497107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497107 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.372 local terms energy: -185.804085 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -509.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.000568 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -145.741 Base-Backbone interact. energy: -1.163 local terms energy: -170.635024 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -350.537021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.537021 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -104.635 Base-Backbone interact. energy: 0.590 local terms energy: -140.118964 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -293.254543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.254543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.254543 (E_RNA) where: Base-Base interactions energy: -153.889 where: short stacking energy: -79.661 Base-Backbone interact. energy: -0.376 local terms energy: -138.989746 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -20.852 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -246.212399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.212399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.212399 (E_RNA) where: Base-Base interactions energy: -123.580 where: short stacking energy: -73.205 Base-Backbone interact. energy: 0.506 local terms energy: -123.138593 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -177.777251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.777251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.777251 (E_RNA) where: Base-Base interactions energy: -82.256 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.719 local terms energy: -94.802128 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -680.112806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.112806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.112806 (E_RNA) where: Base-Base interactions energy: -458.290 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.502 local terms energy: -221.320853 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 0.950000 Total energy: -622.386195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.386195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.386195 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.282 local terms energy: -195.706852 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -627.998872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.998872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.998872 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -192.986 Base-Backbone interact. energy: -0.054 local terms energy: -215.254393 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -610.263822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263822 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.938 local terms energy: -204.065190 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -529.884191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.884191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.884191 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -169.960 Base-Backbone interact. energy: 1.603 local terms energy: -178.805110 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -479.651442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.651442 (E_RNA) where: Base-Base interactions energy: -305.171 where: short stacking energy: -144.026 Base-Backbone interact. energy: -1.107 local terms energy: -173.373646 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -319.672783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.672783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.672783 (E_RNA) where: Base-Base interactions energy: -188.517 where: short stacking energy: -105.497 Base-Backbone interact. energy: 1.390 local terms energy: -132.545796 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -328.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.223013 (E_RNA) where: Base-Base interactions energy: -192.597 where: short stacking energy: -96.640 Base-Backbone interact. energy: -1.596 local terms energy: -134.029902 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -222.163725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.163725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.163725 (E_RNA) where: Base-Base interactions energy: -105.525 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.173 local terms energy: -116.466071 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -240.365455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.365455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.365455 (E_RNA) where: Base-Base interactions energy: -128.736 where: short stacking energy: -64.167 Base-Backbone interact. energy: 3.744 local terms energy: -115.374349 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 0.184 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -658.083939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.083939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.083939 (E_RNA) where: Base-Base interactions energy: -448.815 where: short stacking energy: -195.826 Base-Backbone interact. energy: -0.547 local terms energy: -208.721257 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -636.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913638 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -203.789 Base-Backbone interact. energy: -0.241 local terms energy: -209.792489 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.000000 Total energy: -616.491881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.491881 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.757 local terms energy: -198.711555 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -609.925364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.925364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925364 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.751 local terms energy: -190.061328 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -538.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821919 (E_RNA) where: Base-Base interactions energy: -363.822 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.613 local terms energy: -174.386365 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -42.318 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -500.897332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897332 (E_RNA) where: Base-Base interactions energy: -333.552 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.658 local terms energy: -166.686890 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.200000 Total energy: -334.908512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.908512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908512 (E_RNA) where: Base-Base interactions energy: -182.671 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.221 local terms energy: -152.015864 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -291.036463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.036463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.036463 (E_RNA) where: Base-Base interactions energy: -163.349 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.999 local terms energy: -126.688717 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -192.132036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.132036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.132036 (E_RNA) where: Base-Base interactions energy: -77.006 where: short stacking energy: -44.044 Base-Backbone interact. energy: -1.910 local terms energy: -113.216871 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: 2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -238.204251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.204251 (E_RNA) where: Base-Base interactions energy: -121.730 where: short stacking energy: -61.344 Base-Backbone interact. energy: -1.480 local terms energy: -114.994338 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -669.079496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.079496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.079496 (E_RNA) where: Base-Base interactions energy: -453.785 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.650 local terms energy: -214.644681 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -633.697942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.697942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.697942 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -192.867 Base-Backbone interact. energy: -1.412 local terms energy: -211.970593 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -638.133128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.133128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.133128 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -190.878 Base-Backbone interact. energy: -0.899 local terms energy: -203.089468 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -597.912743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912743 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -173.907 Base-Backbone interact. energy: 0.035 local terms energy: -189.967516 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.100000 Total energy: -551.781319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781319 (E_RNA) where: Base-Base interactions energy: -357.942 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.780 local terms energy: -193.059096 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -53.555 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -505.581716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.581716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581716 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -144.711 Base-Backbone interact. energy: -1.076 local terms energy: -176.128142 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -301.690254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.690254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.690254 (E_RNA) where: Base-Base interactions energy: -162.786 where: short stacking energy: -81.549 Base-Backbone interact. energy: 0.625 local terms energy: -139.528613 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -298.743973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.743973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.743973 (E_RNA) where: Base-Base interactions energy: -167.119 where: short stacking energy: -86.413 Base-Backbone interact. energy: 0.645 local terms energy: -132.270447 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -199.450411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450411 (E_RNA) where: Base-Base interactions energy: -75.884 where: short stacking energy: -53.052 Base-Backbone interact. energy: 1.224 local terms energy: -124.789982 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -177.234595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.234595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.234595 (E_RNA) where: Base-Base interactions energy: -72.764 where: short stacking energy: -49.759 Base-Backbone interact. energy: 1.709 local terms energy: -106.178871 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -691.111757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.111757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.111757 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -206.290 Base-Backbone interact. energy: -0.097 local terms energy: -238.357919 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -622.031063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.031063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.031063 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -185.258 Base-Backbone interact. energy: -0.515 local terms energy: -201.131469 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.000000 Total energy: -619.267965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.267965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267965 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -181.971 Base-Backbone interact. energy: -0.717 local terms energy: -197.357058 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -589.563967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563967 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -167.938 Base-Backbone interact. energy: -1.278 local terms energy: -182.677296 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.752 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -557.142751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142751 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.974 local terms energy: -186.574246 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.150000 Total energy: -520.803910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.803910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.803910 (E_RNA) where: Base-Base interactions energy: -336.466 where: short stacking energy: -151.630 Base-Backbone interact. energy: -1.772 local terms energy: -182.565992 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -352.179710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.179710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.179710 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.040 local terms energy: -149.100916 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -19.244 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -303.950174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.950174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.950174 (E_RNA) where: Base-Base interactions energy: -174.604 where: short stacking energy: -84.469 Base-Backbone interact. energy: 0.392 local terms energy: -129.737911 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -195.784062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.784062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.784062 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -60.489 Base-Backbone interact. energy: 1.240 local terms energy: -131.291195 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -188.483548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.483548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.483548 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.755 local terms energy: -104.753854 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -681.023469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.023469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.023469 (E_RNA) where: Base-Base interactions energy: -454.749 where: short stacking energy: -209.746 Base-Backbone interact. energy: -1.628 local terms energy: -224.646615 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 0.950000 Total energy: -627.034460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.034460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.034460 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -187.523 Base-Backbone interact. energy: 1.397 local terms energy: -195.788510 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -598.854382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854382 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -167.181 Base-Backbone interact. energy: -1.278 local terms energy: -198.665953 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.050000 Total energy: -594.786550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786550 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.237 local terms energy: -196.940176 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.100000 Total energy: -566.154776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154776 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -175.265 Base-Backbone interact. energy: 0.231 local terms energy: -187.636897 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.150000 Total energy: -509.966403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.966403 (E_RNA) where: Base-Base interactions energy: -332.815 where: short stacking energy: -148.469 Base-Backbone interact. energy: 1.110 local terms energy: -178.261518 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -311.194460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.194460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.194460 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -102.844 Base-Backbone interact. energy: 2.117 local terms energy: -124.011333 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -302.681447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.681447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.681447 (E_RNA) where: Base-Base interactions energy: -161.607 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.449 local terms energy: -140.625879 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -15.528 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -229.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.530725 (E_RNA) where: Base-Base interactions energy: -111.105 where: short stacking energy: -59.854 Base-Backbone interact. energy: -1.499 local terms energy: -116.926716 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: 0.260 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: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -182.364613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.364613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.364613 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -46.502 Base-Backbone interact. energy: -0.849 local terms energy: -109.847711 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: 4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -685.775377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.775377 (E_RNA) where: Base-Base interactions energy: -453.420 where: short stacking energy: -210.249 Base-Backbone interact. energy: 0.442 local terms energy: -232.797579 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -628.701656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.701656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.701656 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -191.042 Base-Backbone interact. energy: -1.247 local terms energy: -203.723675 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -624.873681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.873681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.873681 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.762 local terms energy: -200.082289 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -591.525279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525279 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -187.809 Base-Backbone interact. energy: -0.172 local terms energy: -192.124301 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -571.002710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002710 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.716 local terms energy: -192.176509 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.150000 Total energy: -494.657765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.657765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.657765 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.928 local terms energy: -151.299693 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -348.319220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.319220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.319220 (E_RNA) where: Base-Base interactions energy: -197.718 where: short stacking energy: -96.481 Base-Backbone interact. energy: 0.037 local terms energy: -150.638151 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -269.470496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.470496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.470496 (E_RNA) where: Base-Base interactions energy: -132.427 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.226 local terms energy: -136.817942 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -302.120132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.120132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.120132 (E_RNA) where: Base-Base interactions energy: -162.316 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.822 local terms energy: -138.982106 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -11.688 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: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -187.594476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.594476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.594476 (E_RNA) where: Base-Base interactions energy: -64.151 where: short stacking energy: -40.194 Base-Backbone interact. energy: -0.330 local terms energy: -123.113559 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: 4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -668.258920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.258920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.258920 (E_RNA) where: Base-Base interactions energy: -445.538 where: short stacking energy: -210.554 Base-Backbone interact. energy: -0.577 local terms energy: -222.143343 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 0.950000 Total energy: -620.514907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.514907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.514907 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.771 local terms energy: -198.769936 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -632.296222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.296222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.296222 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -185.878 Base-Backbone interact. energy: 0.831 local terms energy: -198.207275 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -49.802 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -594.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762595 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.178 local terms energy: -193.520013 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.260368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260368 (E_RNA) where: Base-Base interactions energy: -381.568 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.343 local terms energy: -197.349253 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -499.931536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931536 (E_RNA) where: Base-Base interactions energy: -333.443 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.498 local terms energy: -166.986895 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -37.615 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -287.701092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.701092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.701092 (E_RNA) where: Base-Base interactions energy: -146.617 where: short stacking energy: -71.184 Base-Backbone interact. energy: 1.898 local terms energy: -142.981283 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -297.044037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.044037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.044037 (E_RNA) where: Base-Base interactions energy: -154.883 where: short stacking energy: -92.819 Base-Backbone interact. energy: -0.433 local terms energy: -141.728076 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -311.617488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.617488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.617488 (E_RNA) where: Base-Base interactions energy: -188.370 where: short stacking energy: -106.023 Base-Backbone interact. energy: 0.168 local terms energy: -123.415066 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -3.719 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -179.670045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.670045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.670045 (E_RNA) where: Base-Base interactions energy: -63.715 where: short stacking energy: -56.705 Base-Backbone interact. energy: -0.613 local terms energy: -115.341524 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -673.993081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.993081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.993081 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -198.206 Base-Backbone interact. energy: 0.025 local terms energy: -219.977209 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -631.141733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.141733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.141733 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -180.272 Base-Backbone interact. energy: -0.673 local terms energy: -192.922707 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -616.100425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.100425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.100425 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -175.718 Base-Backbone interact. energy: -1.203 local terms energy: -201.746069 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -594.284625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284625 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -190.917 Base-Backbone interact. energy: -0.077 local terms energy: -194.106322 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.100000 Total energy: -572.898236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898236 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -174.762 Base-Backbone interact. energy: 1.131 local terms energy: -175.411390 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.150000 Total energy: -497.526052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.526052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.526052 (E_RNA) where: Base-Base interactions energy: -332.964 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.489 local terms energy: -164.073148 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.200000 Total energy: -322.251464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.251464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.251464 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.498 local terms energy: -143.699937 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -297.620769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.620769 (E_RNA) where: Base-Base interactions energy: -149.939 where: short stacking energy: -89.381 Base-Backbone interact. energy: 0.566 local terms energy: -148.247212 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -288.819958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.819958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819958 (E_RNA) where: Base-Base interactions energy: -139.672 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.573 local terms energy: -148.574953 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -20.003 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -169.031355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.031355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.031355 (E_RNA) where: Base-Base interactions energy: -50.412 where: short stacking energy: -43.589 Base-Backbone interact. energy: 0.870 local terms energy: -119.489773 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: 3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -676.254861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.254861 (E_RNA) where: Base-Base interactions energy: -455.117 where: short stacking energy: -202.333 Base-Backbone interact. energy: -0.443 local terms energy: -220.695178 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -635.582810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.582810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.582810 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -189.236 Base-Backbone interact. energy: -2.581 local terms energy: -197.088771 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -620.461190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.461190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.461190 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -194.058 Base-Backbone interact. energy: 1.965 local terms energy: -196.170834 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.050000 Total energy: -601.204834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204834 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -183.904 Base-Backbone interact. energy: -1.248 local terms energy: -188.808917 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.100000 Total energy: -591.539849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539849 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.487 local terms energy: -197.162004 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -491.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225855 (E_RNA) where: Base-Base interactions energy: -343.163 where: short stacking energy: -149.326 Base-Backbone interact. energy: 4.557 local terms energy: -152.620097 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.200000 Total energy: -313.770899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770899 (E_RNA) where: Base-Base interactions energy: -169.669 where: short stacking energy: -78.321 Base-Backbone interact. energy: 2.117 local terms energy: -146.218061 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -311.009460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.009460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.009460 (E_RNA) where: Base-Base interactions energy: -174.002 where: short stacking energy: -88.808 Base-Backbone interact. energy: 0.535 local terms energy: -137.543244 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -14.370 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -304.972289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.972289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.972289 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.365 local terms energy: -132.644620 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -193.982860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.982860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.982860 (E_RNA) where: Base-Base interactions energy: -81.994 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.039 local terms energy: -111.949412 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: 3.315 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -674.779907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.779907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.779907 (E_RNA) where: Base-Base interactions energy: -456.073 where: short stacking energy: -203.765 Base-Backbone interact. energy: -0.396 local terms energy: -218.310184 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -629.070990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.070990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.070990 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -187.942 Base-Backbone interact. energy: -0.411 local terms energy: -201.465057 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.000000 Total energy: -610.940881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.940881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.940881 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -179.931 Base-Backbone interact. energy: 3.601 local terms energy: -208.283717 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -606.254979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.254979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254979 (E_RNA) where: Base-Base interactions energy: -391.012 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.125 local terms energy: -215.118709 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -63.495 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -598.250793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250793 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.862 local terms energy: -169.982449 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -42.886 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -503.690244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.690244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.690244 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -146.268 Base-Backbone interact. energy: 0.243 local terms energy: -168.445064 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.200000 Total energy: -338.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.103288 (E_RNA) where: Base-Base interactions energy: -199.698 where: short stacking energy: -89.900 Base-Backbone interact. energy: 1.051 local terms energy: -139.456762 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -316.537087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.537087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.537087 (E_RNA) where: Base-Base interactions energy: -181.227 where: short stacking energy: -89.071 Base-Backbone interact. energy: -0.032 local terms energy: -135.277896 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -201.676991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.676991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.676991 (E_RNA) where: Base-Base interactions energy: -94.227 where: short stacking energy: -57.089 Base-Backbone interact. energy: 1.841 local terms energy: -109.290538 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: 4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -170.926068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.926068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.926068 (E_RNA) where: Base-Base interactions energy: -66.882 where: short stacking energy: -54.130 Base-Backbone interact. energy: 0.967 local terms energy: -105.011652 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -705.636773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.636773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.636773 (E_RNA) where: Base-Base interactions energy: -470.796 where: short stacking energy: -221.692 Base-Backbone interact. energy: -0.920 local terms energy: -233.920827 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -642.614826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.614826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.614826 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -189.154 Base-Backbone interact. energy: -2.086 local terms energy: -220.777671 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -634.419099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.419099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.419099 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -187.614 Base-Backbone interact. energy: -0.123 local terms energy: -212.003735 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -588.873219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.873219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873219 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -172.717 Base-Backbone interact. energy: -2.090 local terms energy: -199.472827 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -579.072975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072975 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.243 local terms energy: -185.202211 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.698 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -515.278491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278491 (E_RNA) where: Base-Base interactions energy: -343.929 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.345 local terms energy: -171.004524 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -357.382500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.382500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382500 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -101.271 Base-Backbone interact. energy: 0.237 local terms energy: -137.590412 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -306.485320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.485320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.485320 (E_RNA) where: Base-Base interactions energy: -170.016 where: short stacking energy: -83.609 Base-Backbone interact. energy: 0.098 local terms energy: -136.566716 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -215.306543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.306543 (E_RNA) where: Base-Base interactions energy: -93.800 where: short stacking energy: -71.213 Base-Backbone interact. energy: -0.166 local terms energy: -121.340843 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -176.308919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.308919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.308919 (E_RNA) where: Base-Base interactions energy: -58.248 where: short stacking energy: -45.810 Base-Backbone interact. energy: 2.978 local terms energy: -121.038676 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: 2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -702.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.314268 (E_RNA) where: Base-Base interactions energy: -462.019 where: short stacking energy: -207.634 Base-Backbone interact. energy: -0.270 local terms energy: -240.025533 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -640.980438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.980438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980438 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -191.514 Base-Backbone interact. energy: -0.459 local terms energy: -216.439919 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -61.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -621.008836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.008836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008836 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -188.857 Base-Backbone interact. energy: -0.801 local terms energy: -208.919956 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.050000 Total energy: -600.251225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251225 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -180.132 Base-Backbone interact. energy: -2.305 local terms energy: -186.893905 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.154 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -575.713576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713576 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.275 local terms energy: -181.059541 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.028 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -499.863086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863086 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -167.004 Base-Backbone interact. energy: 0.283 local terms energy: -168.708176 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -48.345 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -371.172391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.172391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172391 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -113.824 Base-Backbone interact. energy: -1.386 local terms energy: -154.716043 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.250000 Total energy: -292.180476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.180476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.180476 (E_RNA) where: Base-Base interactions energy: -166.870 where: short stacking energy: -87.975 Base-Backbone interact. energy: 0.855 local terms energy: -126.165681 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -185.188558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.188558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.188558 (E_RNA) where: Base-Base interactions energy: -67.705 where: short stacking energy: -56.763 Base-Backbone interact. energy: -1.473 local terms energy: -116.010605 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -182.321266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.321266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.321266 (E_RNA) where: Base-Base interactions energy: -70.055 where: short stacking energy: -54.510 Base-Backbone interact. energy: -4.429 local terms energy: -107.837651 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -692.450059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.450059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.450059 (E_RNA) where: Base-Base interactions energy: -466.506 where: short stacking energy: -212.453 Base-Backbone interact. energy: -0.752 local terms energy: -225.192171 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -67.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -663.636963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.636963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.636963 (E_RNA) where: Base-Base interactions energy: -446.955 where: short stacking energy: -201.040 Base-Backbone interact. energy: -0.094 local terms energy: -216.587990 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -629.772075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.772075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.772075 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -188.260 Base-Backbone interact. energy: -1.680 local terms energy: -198.600220 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.050000 Total energy: -596.345600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.345600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345600 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -171.730 Base-Backbone interact. energy: -1.692 local terms energy: -188.159450 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -590.931988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931988 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -183.269 Base-Backbone interact. energy: 0.105 local terms energy: -193.767842 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -500.548702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.548702 (E_RNA) where: Base-Base interactions energy: -334.572 where: short stacking energy: -157.969 Base-Backbone interact. energy: 1.096 local terms energy: -167.072062 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -401.219329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.219329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.219329 (E_RNA) where: Base-Base interactions energy: -247.058 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.653 local terms energy: -153.507665 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -292.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.202651 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -80.581 Base-Backbone interact. energy: 3.235 local terms energy: -148.194956 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -16.074 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -210.098924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.098924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.098924 (E_RNA) where: Base-Base interactions energy: -94.824 where: short stacking energy: -62.541 Base-Backbone interact. energy: 2.190 local terms energy: -117.464519 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -160.320708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.320708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.320708 (E_RNA) where: Base-Base interactions energy: -55.064 where: short stacking energy: -45.800 Base-Backbone interact. energy: 0.847 local terms energy: -106.103575 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: 3.614 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -665.036631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.036631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.036631 (E_RNA) where: Base-Base interactions energy: -451.528 where: short stacking energy: -201.513 Base-Backbone interact. energy: -0.503 local terms energy: -213.005298 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -635.895147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.895147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.895147 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -198.222 Base-Backbone interact. energy: -0.390 local terms energy: -199.706448 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -57.406 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -626.702920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.702920 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.007 local terms energy: -200.986199 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -611.424923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.424923 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -181.370 Base-Backbone interact. energy: -3.057 local terms energy: -195.182174 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -602.633623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633623 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -185.428 Base-Backbone interact. energy: 0.162 local terms energy: -182.652719 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -47.314 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -526.512058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.512058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512058 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -151.945 Base-Backbone interact. energy: 0.363 local terms energy: -174.989613 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -380.505494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.505494 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.613 local terms energy: -143.223881 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -197.776171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.776171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.776171 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -51.035 Base-Backbone interact. energy: 1.068 local terms energy: -123.965793 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -290.460006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.460006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.460006 (E_RNA) where: Base-Base interactions energy: -158.099 where: short stacking energy: -85.902 Base-Backbone interact. energy: 1.821 local terms energy: -134.182578 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -189.801104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.801104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.801104 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -58.279 Base-Backbone interact. energy: -1.219 local terms energy: -115.965405 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -694.376821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.376821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.376821 (E_RNA) where: Base-Base interactions energy: -478.132 where: short stacking energy: -193.258 Base-Backbone interact. energy: -0.350 local terms energy: -215.895546 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -624.981756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.981756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.981756 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -192.430 Base-Backbone interact. energy: -0.107 local terms energy: -205.199065 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -635.192664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.192664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.192664 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -201.618 Base-Backbone interact. energy: -0.386 local terms energy: -195.495395 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -593.856516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856516 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -185.976 Base-Backbone interact. energy: -0.478 local terms energy: -186.897184 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -580.058444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058444 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.491 local terms energy: -183.361312 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -504.828904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828904 (E_RNA) where: Base-Base interactions energy: -325.171 where: short stacking energy: -145.468 Base-Backbone interact. energy: 0.101 local terms energy: -179.758480 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -373.004704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.004704 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -96.671 Base-Backbone interact. energy: -0.576 local terms energy: -147.751100 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -199.327175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.327175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.327175 (E_RNA) where: Base-Base interactions energy: -67.717 where: short stacking energy: -52.818 Base-Backbone interact. energy: -0.118 local terms energy: -131.492406 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -192.740444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.740444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.740444 (E_RNA) where: Base-Base interactions energy: -82.830 where: short stacking energy: -57.131 Base-Backbone interact. energy: 1.638 local terms energy: -111.549155 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: 7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -290.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.784423 (E_RNA) where: Base-Base interactions energy: -157.064 where: short stacking energy: -90.228 Base-Backbone interact. energy: 1.672 local terms energy: -135.392463 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -693.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.111808 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -209.198 Base-Backbone interact. energy: -0.545 local terms energy: -224.822240 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -634.096685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.096685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.096685 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -188.270 Base-Backbone interact. energy: -0.139 local terms energy: -204.672361 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -619.749030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.749030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.749030 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -191.888 Base-Backbone interact. energy: -0.100 local terms energy: -197.291050 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.050000 Total energy: -620.529565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.529565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.529565 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -184.646 Base-Backbone interact. energy: -0.283 local terms energy: -195.921320 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -584.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.082941 (E_RNA) where: Base-Base interactions energy: -374.186 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.707 local terms energy: -209.190289 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -530.827264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.827264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.827264 (E_RNA) where: Base-Base interactions energy: -355.710 where: short stacking energy: -169.620 Base-Backbone interact. energy: 0.108 local terms energy: -175.225080 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.200000 Total energy: -391.655404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.655404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.655404 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.908 local terms energy: -144.844322 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -207.105469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.105469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.105469 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.626 local terms energy: -114.362783 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -211.659704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.659704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.659704 (E_RNA) where: Base-Base interactions energy: -84.220 where: short stacking energy: -42.163 Base-Backbone interact. energy: 1.507 local terms energy: -128.946262 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: 0.003 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -163.368919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.368919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368919 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.449 local terms energy: -116.893844 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -695.862529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.862529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.862529 (E_RNA) where: Base-Base interactions energy: -468.693 where: short stacking energy: -216.168 Base-Backbone interact. energy: 0.076 local terms energy: -227.245815 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -629.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.297215 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -190.500 Base-Backbone interact. energy: -0.045 local terms energy: -200.223582 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -623.785385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.785385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.785385 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -187.095 Base-Backbone interact. energy: 0.201 local terms energy: -207.249346 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -586.114572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114572 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -179.857 Base-Backbone interact. energy: -0.582 local terms energy: -167.058794 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.100000 Total energy: -590.285229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285229 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -167.705 Base-Backbone interact. energy: -1.585 local terms energy: -195.397677 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.150000 Total energy: -530.747925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.747925 (E_RNA) where: Base-Base interactions energy: -364.785 where: short stacking energy: -161.039 Base-Backbone interact. energy: -1.054 local terms energy: -164.909575 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -399.344122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.344122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.344122 (E_RNA) where: Base-Base interactions energy: -241.991 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.748 local terms energy: -156.605357 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -229.459833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.459833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.459833 (E_RNA) where: Base-Base interactions energy: -119.917 where: short stacking energy: -80.483 Base-Backbone interact. energy: -1.718 local terms energy: -107.825160 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -189.208928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.208928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.208928 (E_RNA) where: Base-Base interactions energy: -67.241 where: short stacking energy: -58.575 Base-Backbone interact. energy: -1.027 local terms energy: -120.940727 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -197.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.126512 (E_RNA) where: Base-Base interactions energy: -71.146 where: short stacking energy: -52.960 Base-Backbone interact. energy: 0.598 local terms energy: -126.578732 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -2.082 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -691.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.125696 (E_RNA) where: Base-Base interactions energy: -463.050 where: short stacking energy: -205.295 Base-Backbone interact. energy: -0.771 local terms energy: -227.304611 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 0.950000 Total energy: -645.926599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.926599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.926599 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -197.110 Base-Backbone interact. energy: -0.631 local terms energy: -211.919444 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -643.742940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.742940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.742940 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -191.349 Base-Backbone interact. energy: -0.517 local terms energy: -205.716132 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -585.665963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665963 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -169.389 Base-Backbone interact. energy: 2.610 local terms energy: -195.034487 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -589.258338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258338 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.279 local terms energy: -179.929552 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -522.297864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.297864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.297864 (E_RNA) where: Base-Base interactions energy: -333.943 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.668 local terms energy: -187.686509 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -404.526271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.526271 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -114.176 Base-Backbone interact. energy: -1.516 local terms energy: -145.877693 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -220.897568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.897568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897568 (E_RNA) where: Base-Base interactions energy: -76.113 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.882 local terms energy: -143.903190 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -206.817940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.817940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.817940 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -48.555 Base-Backbone interact. energy: 1.958 local terms energy: -106.960470 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -2.565 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -219.766236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.766236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.766236 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -47.314 Base-Backbone interact. energy: -0.742 local terms energy: -120.829361 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: 6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -687.319079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.319079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.319079 (E_RNA) where: Base-Base interactions energy: -470.769 where: short stacking energy: -224.616 Base-Backbone interact. energy: -0.350 local terms energy: -216.199772 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 0.950000 Total energy: -642.457527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.457527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.457527 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -195.071 Base-Backbone interact. energy: -0.352 local terms energy: -212.585473 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -636.957791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.957791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.957791 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -195.865 Base-Backbone interact. energy: -1.513 local terms energy: -216.429634 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -580.321910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.321910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321910 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -173.326 Base-Backbone interact. energy: 2.913 local terms energy: -180.979548 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -547.648892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.648892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648892 (E_RNA) where: Base-Base interactions energy: -364.956 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.180 local terms energy: -182.512358 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -512.871834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871834 (E_RNA) where: Base-Base interactions energy: -343.498 where: short stacking energy: -154.973 Base-Backbone interact. energy: 1.311 local terms energy: -170.683883 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -466.662803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.662803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.662803 (E_RNA) where: Base-Base interactions energy: -307.591 where: short stacking energy: -126.853 Base-Backbone interact. energy: -1.542 local terms energy: -157.530378 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -258.640419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.640419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.640419 (E_RNA) where: Base-Base interactions energy: -115.656 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.750 local terms energy: -142.234619 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -230.958024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.958024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.958024 (E_RNA) where: Base-Base interactions energy: -123.396 where: short stacking energy: -59.055 Base-Backbone interact. energy: -1.411 local terms energy: -106.151320 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -246.099030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.099030 (E_RNA) where: Base-Base interactions energy: -121.958 where: short stacking energy: -80.488 Base-Backbone interact. energy: -1.141 local terms energy: -123.000091 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -695.529699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.529699 (E_RNA) where: Base-Base interactions energy: -462.764 where: short stacking energy: -210.552 Base-Backbone interact. energy: 0.552 local terms energy: -233.317487 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -68.336 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -646.087072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.087072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087072 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -196.632 Base-Backbone interact. energy: -0.360 local terms energy: -208.108137 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -638.317275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.317275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.317275 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.248 local terms energy: -220.037378 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -597.972459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972459 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.584 local terms energy: -197.677959 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -50.304 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -566.434352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434352 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.128 local terms energy: -196.550412 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.150000 Total energy: -518.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268205 (E_RNA) where: Base-Base interactions energy: -339.261 where: short stacking energy: -146.947 Base-Backbone interact. energy: -1.938 local terms energy: -177.069287 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.200000 Total energy: -452.069828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.069828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.069828 (E_RNA) where: Base-Base interactions energy: -294.336 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.215 local terms energy: -157.519247 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -247.010725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010725 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -76.830 Base-Backbone interact. energy: 0.409 local terms energy: -111.137407 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -238.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.730901 (E_RNA) where: Base-Base interactions energy: -116.282 where: short stacking energy: -67.869 Base-Backbone interact. energy: -0.944 local terms energy: -121.504432 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -242.742522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.742522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.742522 (E_RNA) where: Base-Base interactions energy: -127.165 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.048 local terms energy: -115.529180 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -694.334094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.334094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.334094 (E_RNA) where: Base-Base interactions energy: -469.615 where: short stacking energy: -209.582 Base-Backbone interact. energy: 0.586 local terms energy: -225.305386 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -62.126 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -651.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.391264 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -193.801 Base-Backbone interact. energy: -0.459 local terms energy: -203.900002 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.000000 Total energy: -635.752665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.752665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752665 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -184.285 Base-Backbone interact. energy: -0.007 local terms energy: -215.067452 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -598.284346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284346 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.854 local terms energy: -192.139692 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -568.646822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646822 (E_RNA) where: Base-Base interactions energy: -386.525 where: short stacking energy: -177.883 Base-Backbone interact. energy: -0.341 local terms energy: -181.780650 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.150000 Total energy: -509.425279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425279 (E_RNA) where: Base-Base interactions energy: -345.436 where: short stacking energy: -144.179 Base-Backbone interact. energy: -1.357 local terms energy: -162.632490 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -37.199 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -470.008291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.008291 (E_RNA) where: Base-Base interactions energy: -301.791 where: short stacking energy: -131.597 Base-Backbone interact. energy: -1.207 local terms energy: -167.010798 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -241.825421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.825421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.825421 (E_RNA) where: Base-Base interactions energy: -111.997 where: short stacking energy: -74.207 Base-Backbone interact. energy: -1.253 local terms energy: -128.575671 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -16.082 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -265.508496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.508496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508496 (E_RNA) where: Base-Base interactions energy: -138.034 where: short stacking energy: -83.667 Base-Backbone interact. energy: 1.010 local terms energy: -128.484400 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -170.692504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.692504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.692504 (E_RNA) where: Base-Base interactions energy: -62.825 where: short stacking energy: -33.208 Base-Backbone interact. energy: -0.588 local terms energy: -107.280345 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -693.259402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.259402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.259402 (E_RNA) where: Base-Base interactions energy: -461.886 where: short stacking energy: -214.420 Base-Backbone interact. energy: -0.154 local terms energy: -231.219225 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -69.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -641.543381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.543381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.543381 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.099 local terms energy: -204.186972 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -58.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -632.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.519983 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -180.776 Base-Backbone interact. energy: 0.792 local terms energy: -208.266271 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.050000 Total energy: -587.490203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.490203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490203 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -165.784 Base-Backbone interact. energy: -1.120 local terms energy: -190.851376 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.100000 Total energy: -569.712387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712387 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -184.067 Base-Backbone interact. energy: 0.102 local terms energy: -185.362776 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -498.663127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663127 (E_RNA) where: Base-Base interactions energy: -344.130 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.264 local terms energy: -154.269775 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -484.917271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.917271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.917271 (E_RNA) where: Base-Base interactions energy: -305.871 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.759 local terms energy: -178.287605 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -256.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.818871 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.384 local terms energy: -125.863661 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -235.513492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.513492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.513492 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -61.586 Base-Backbone interact. energy: -1.778 local terms energy: -111.290280 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -186.641259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.641259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.641259 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -49.487 Base-Backbone interact. energy: -1.511 local terms energy: -123.992169 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -1.123 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -683.605880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.605880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.605880 (E_RNA) where: Base-Base interactions energy: -460.430 where: short stacking energy: -206.210 Base-Backbone interact. energy: -0.078 local terms energy: -223.097864 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 0.950000 Total energy: -638.523255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.523255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.523255 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -199.537 Base-Backbone interact. energy: -0.816 local terms energy: -206.592718 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -63.653 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -629.697028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.697028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.697028 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -197.882 Base-Backbone interact. energy: -1.747 local terms energy: -201.572793 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.050000 Total energy: -596.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262105 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -176.634 Base-Backbone interact. energy: -1.013 local terms energy: -196.649043 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -57.498 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.100000 Total energy: -557.187125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187125 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -162.032 Base-Backbone interact. energy: -1.623 local terms energy: -176.371607 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -551.966553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966553 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.123 local terms energy: -168.708217 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.200000 Total energy: -480.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755210 (E_RNA) where: Base-Base interactions energy: -313.389 where: short stacking energy: -147.739 Base-Backbone interact. energy: -1.216 local terms energy: -166.149744 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -184.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.979795 (E_RNA) where: Base-Base interactions energy: -64.377 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.078 local terms energy: -120.524091 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -196.269482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.269482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.269482 (E_RNA) where: Base-Base interactions energy: -89.664 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.303 local terms energy: -106.302539 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -13.062 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: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -187.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.509362 (E_RNA) where: Base-Base interactions energy: -65.856 where: short stacking energy: -37.696 Base-Backbone interact. energy: -0.896 local terms energy: -120.757089 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -1.244 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -687.919831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.919831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.919831 (E_RNA) where: Base-Base interactions energy: -466.702 where: short stacking energy: -214.612 Base-Backbone interact. energy: -0.684 local terms energy: -220.533535 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -673.453202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.453202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.453202 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -207.517 Base-Backbone interact. energy: -0.197 local terms energy: -224.666610 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.000000 Total energy: -629.505618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.505618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.505618 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.184 local terms energy: -207.781424 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -574.212722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.212722 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -172.489 Base-Backbone interact. energy: -2.272 local terms energy: -181.484870 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -581.207349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207349 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.295 local terms energy: -190.781283 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -513.608187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608187 (E_RNA) where: Base-Base interactions energy: -349.162 where: short stacking energy: -150.821 Base-Backbone interact. energy: 0.798 local terms energy: -165.244332 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.200000 Total energy: -480.978772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.978772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.978772 (E_RNA) where: Base-Base interactions energy: -314.592 where: short stacking energy: -141.260 Base-Backbone interact. energy: -1.389 local terms energy: -164.997383 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -204.941836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.941836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.941836 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -69.779 Base-Backbone interact. energy: 1.727 local terms energy: -135.932247 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -200.981155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.981155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.981155 (E_RNA) where: Base-Base interactions energy: -82.946 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.211 local terms energy: -117.823859 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -159.951355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.951355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.951355 (E_RNA) where: Base-Base interactions energy: -38.569 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.025 local terms energy: -121.357182 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -670.528467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.528467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.528467 (E_RNA) where: Base-Base interactions energy: -454.160 where: short stacking energy: -197.558 Base-Backbone interact. energy: 0.007 local terms energy: -216.374937 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -666.204493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.204493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.204493 (E_RNA) where: Base-Base interactions energy: -455.498 where: short stacking energy: -208.748 Base-Backbone interact. energy: -0.211 local terms energy: -210.495558 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -602.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324330 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -180.654 Base-Backbone interact. energy: -4.142 local terms energy: -192.021151 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -597.029806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.029806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029806 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -177.036 Base-Backbone interact. energy: -1.913 local terms energy: -195.331293 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.100000 Total energy: -597.960841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960841 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.113 local terms energy: -192.510930 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -523.093538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.093538 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.564 local terms energy: -183.415037 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -37.534 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -456.109318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.109318 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.718 local terms energy: -161.578357 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -229.978062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.978062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.978062 (E_RNA) where: Base-Base interactions energy: -111.125 where: short stacking energy: -67.075 Base-Backbone interact. energy: 0.150 local terms energy: -119.002292 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -184.414202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.414202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.414202 (E_RNA) where: Base-Base interactions energy: -63.251 where: short stacking energy: -53.005 Base-Backbone interact. energy: 0.520 local terms energy: -121.682750 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: 5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -157.972578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.972578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.972578 (E_RNA) where: Base-Base interactions energy: -57.863 where: short stacking energy: -56.439 Base-Backbone interact. energy: 2.289 local terms energy: -102.398045 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: 8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -661.680502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.680502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.680502 (E_RNA) where: Base-Base interactions energy: -445.738 where: short stacking energy: -207.274 Base-Backbone interact. energy: -0.006 local terms energy: -215.937229 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 0.950000 Total energy: -675.500970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.500970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.500970 (E_RNA) where: Base-Base interactions energy: -449.714 where: short stacking energy: -198.836 Base-Backbone interact. energy: -0.093 local terms energy: -225.693643 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -620.132118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.132118 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -173.915 Base-Backbone interact. energy: -2.591 local terms energy: -197.982615 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -605.394592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.394592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.394592 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.063 local terms energy: -200.113762 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.100000 Total energy: -580.813093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813093 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -173.154 Base-Backbone interact. energy: -1.206 local terms energy: -182.886029 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.150000 Total energy: -545.217292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.217292 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -165.411 Base-Backbone interact. energy: 0.823 local terms energy: -172.280643 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.200000 Total energy: -438.885515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.885515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.885515 (E_RNA) where: Base-Base interactions energy: -282.913 where: short stacking energy: -126.002 Base-Backbone interact. energy: -1.368 local terms energy: -154.604754 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -286.414757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.414757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.414757 (E_RNA) where: Base-Base interactions energy: -138.847 where: short stacking energy: -87.395 Base-Backbone interact. energy: 0.154 local terms energy: -147.722028 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -210.215413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.215413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.215413 (E_RNA) where: Base-Base interactions energy: -95.541 where: short stacking energy: -53.476 Base-Backbone interact. energy: -0.833 local terms energy: -113.841467 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -184.606451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.606451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.606451 (E_RNA) where: Base-Base interactions energy: -85.370 where: short stacking energy: -48.072 Base-Backbone interact. energy: 0.896 local terms energy: -100.132691 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -687.119050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.119050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.119050 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -204.223 Base-Backbone interact. energy: 0.647 local terms energy: -228.868445 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -64.625 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -660.804274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.804274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.804274 (E_RNA) where: Base-Base interactions energy: -446.711 where: short stacking energy: -195.815 Base-Backbone interact. energy: -1.218 local terms energy: -212.875817 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -624.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.455061 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -189.865 Base-Backbone interact. energy: -0.100 local terms energy: -217.149993 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -63.159 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -587.832986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832986 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -177.207 Base-Backbone interact. energy: -0.444 local terms energy: -201.082095 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -556.296274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296274 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.334 local terms energy: -187.546988 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -541.401950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.401950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.401950 (E_RNA) where: Base-Base interactions energy: -353.419 where: short stacking energy: -157.303 Base-Backbone interact. energy: 1.826 local terms energy: -189.809008 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.200000 Total energy: -455.730755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.730755 (E_RNA) where: Base-Base interactions energy: -300.220 where: short stacking energy: -134.936 Base-Backbone interact. energy: -0.405 local terms energy: -155.106005 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -261.206537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206537 (E_RNA) where: Base-Base interactions energy: -145.842 where: short stacking energy: -77.925 Base-Backbone interact. energy: -0.856 local terms energy: -114.507965 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -235.489046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.489046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.489046 (E_RNA) where: Base-Base interactions energy: -108.315 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.566 local terms energy: -126.608457 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -181.309572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.309572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309572 (E_RNA) where: Base-Base interactions energy: -65.121 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.338 local terms energy: -115.850396 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: 0.511 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -693.946384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.946384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.946384 (E_RNA) where: Base-Base interactions energy: -471.399 where: short stacking energy: -210.106 Base-Backbone interact. energy: -1.639 local terms energy: -220.908497 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -63.698 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -648.433723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.433723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.433723 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -207.112 Base-Backbone interact. energy: 0.398 local terms energy: -213.172943 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -650.990809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.990809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.990809 (E_RNA) where: Base-Base interactions energy: -441.483 where: short stacking energy: -198.974 Base-Backbone interact. energy: -0.258 local terms energy: -209.249141 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -590.962773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962773 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.058 local terms energy: -184.334148 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.100000 Total energy: -580.077270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077270 (E_RNA) where: Base-Base interactions energy: -384.214 where: short stacking energy: -163.961 Base-Backbone interact. energy: -2.104 local terms energy: -193.759733 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -539.667591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667591 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.175 local terms energy: -175.159960 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.200000 Total energy: -418.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.134965 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -133.705 Base-Backbone interact. energy: 0.660 local terms energy: -163.296116 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -199.198301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.198301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.198301 (E_RNA) where: Base-Base interactions energy: -76.930 where: short stacking energy: -67.649 Base-Backbone interact. energy: 4.618 local terms energy: -126.885823 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -269.879532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879532 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -69.515 Base-Backbone interact. energy: -1.368 local terms energy: -124.100779 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -11.078 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -205.490587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.490587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.490587 (E_RNA) where: Base-Base interactions energy: -92.551 where: short stacking energy: -63.559 Base-Backbone interact. energy: 0.584 local terms energy: -113.523180 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: 5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -682.548239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.548239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.548239 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.714 local terms energy: -201.065334 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -63.086 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -651.856561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.856561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.856561 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -204.214 Base-Backbone interact. energy: -0.218 local terms energy: -204.130463 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -639.098952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.098952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.098952 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -210.453 Base-Backbone interact. energy: -0.025 local terms energy: -209.776362 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -586.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953376 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -177.848 Base-Backbone interact. energy: -0.815 local terms energy: -181.879926 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.299855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299855 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.779 local terms energy: -191.272442 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -548.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347018 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -157.968 Base-Backbone interact. energy: 1.790 local terms energy: -175.260136 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.200000 Total energy: -433.021832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.021832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.021832 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.857 local terms energy: -165.540758 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -202.677213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.677213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677213 (E_RNA) where: Base-Base interactions energy: -88.843 where: short stacking energy: -69.974 Base-Backbone interact. energy: 2.022 local terms energy: -115.856112 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -259.007148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007148 (E_RNA) where: Base-Base interactions energy: -136.151 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.774 local terms energy: -122.082819 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -231.651058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.651058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.651058 (E_RNA) where: Base-Base interactions energy: -126.883 where: short stacking energy: -71.762 Base-Backbone interact. energy: 0.815 local terms energy: -105.582880 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -686.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.530985 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.943 local terms energy: -222.692257 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -643.880247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.880247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.880247 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -198.609 Base-Backbone interact. energy: -0.326 local terms energy: -205.381259 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -636.816379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.816379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.816379 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -189.921 Base-Backbone interact. energy: -0.320 local terms energy: -206.364319 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -56.070 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -588.340332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340332 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.966 local terms energy: -199.534157 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.100000 Total energy: -556.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806924 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.617 local terms energy: -177.156169 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -514.109366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.109366 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.757 local terms energy: -184.939838 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -415.093862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.093862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.093862 (E_RNA) where: Base-Base interactions energy: -249.575 where: short stacking energy: -128.370 Base-Backbone interact. energy: 0.671 local terms energy: -166.189853 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -230.688136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.688136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.688136 (E_RNA) where: Base-Base interactions energy: -114.320 where: short stacking energy: -63.984 Base-Backbone interact. energy: 0.169 local terms energy: -116.537406 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -191.403279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.403279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.403279 (E_RNA) where: Base-Base interactions energy: -86.726 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.245 local terms energy: -104.432254 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: 6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -202.941068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941068 (E_RNA) where: Base-Base interactions energy: -88.346 where: short stacking energy: -60.465 Base-Backbone interact. energy: 1.153 local terms energy: -115.748296 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -680.395259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.395259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.395259 (E_RNA) where: Base-Base interactions energy: -470.511 where: short stacking energy: -206.190 Base-Backbone interact. energy: -0.248 local terms energy: -209.636550 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 0.950000 Total energy: -654.555648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.555648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.555648 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -213.134 Base-Backbone interact. energy: -0.138 local terms energy: -220.673677 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -66.534 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -628.790435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.790435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.790435 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -187.793 Base-Backbone interact. energy: -0.099 local terms energy: -204.187868 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -602.172014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.172014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172014 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -181.385 Base-Backbone interact. energy: 3.010 local terms energy: -203.686268 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.100000 Total energy: -569.490581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490581 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.331 local terms energy: -201.004488 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -499.157718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.157718 (E_RNA) where: Base-Base interactions energy: -319.088 where: short stacking energy: -148.034 Base-Backbone interact. energy: -1.698 local terms energy: -178.372670 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.200000 Total energy: -436.788578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.788578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.788578 (E_RNA) where: Base-Base interactions energy: -289.759 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.967 local terms energy: -146.062275 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -192.433976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.433976 (E_RNA) where: Base-Base interactions energy: -81.507 where: short stacking energy: -54.323 Base-Backbone interact. energy: 2.307 local terms energy: -113.233569 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: 4.534 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -181.066183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.066183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.066183 (E_RNA) where: Base-Base interactions energy: -73.568 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.199 local terms energy: -107.299077 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -188.745645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.745645 (E_RNA) where: Base-Base interactions energy: -77.822 where: short stacking energy: -58.735 Base-Backbone interact. energy: -1.244 local terms energy: -109.679771 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -690.359629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.359629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.359629 (E_RNA) where: Base-Base interactions energy: -474.022 where: short stacking energy: -207.776 Base-Backbone interact. energy: -1.028 local terms energy: -215.308944 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -645.290369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.290369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.290369 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -185.972 Base-Backbone interact. energy: -0.480 local terms energy: -214.999360 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -621.239681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.239681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.239681 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -186.061 Base-Backbone interact. energy: -0.333 local terms energy: -205.193673 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -587.253747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253747 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -161.929 Base-Backbone interact. energy: -1.615 local terms energy: -192.670972 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.100000 Total energy: -563.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393543 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.774 local terms energy: -182.001777 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -509.137244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.137244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.137244 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -139.117 Base-Backbone interact. energy: -1.187 local terms energy: -178.223102 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -502.400857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.400857 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.276 local terms energy: -185.331408 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -206.776993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.776993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.776993 (E_RNA) where: Base-Base interactions energy: -85.953 where: short stacking energy: -72.199 Base-Backbone interact. energy: -1.294 local terms energy: -119.530347 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -6.610 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -181.123641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.123641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.123641 (E_RNA) where: Base-Base interactions energy: -55.176 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.341 local terms energy: -125.605972 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -180.585541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.585541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.585541 (E_RNA) where: Base-Base interactions energy: -74.718 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.823 local terms energy: -105.044281 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -665.087723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.087723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.087723 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -208.711 Base-Backbone interact. energy: 0.910 local terms energy: -220.403425 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -669.376679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.376679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.376679 (E_RNA) where: Base-Base interactions energy: -446.332 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.151 local terms energy: -222.893408 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -622.232369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.232369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.232369 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.985 local terms energy: -207.068175 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.050000 Total energy: -598.033982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033982 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -176.813 Base-Backbone interact. energy: 2.513 local terms energy: -192.673800 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -576.894288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.894288 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -183.461 Base-Backbone interact. energy: -0.259 local terms energy: -197.083221 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -512.869637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.869637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.869637 (E_RNA) where: Base-Base interactions energy: -329.648 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.183 local terms energy: -183.038714 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.200000 Total energy: -437.207845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.207845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.207845 (E_RNA) where: Base-Base interactions energy: -282.769 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.310 local terms energy: -154.129243 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -201.526688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.526688 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.457 local terms energy: -129.339915 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -4.470 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -189.718361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.718361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.718361 (E_RNA) where: Base-Base interactions energy: -70.869 where: short stacking energy: -57.471 Base-Backbone interact. energy: 4.863 local terms energy: -123.711455 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -180.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.807986 (E_RNA) where: Base-Base interactions energy: -77.499 where: short stacking energy: -53.077 Base-Backbone interact. energy: -1.675 local terms energy: -101.634380 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -670.853671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.853671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.853671 (E_RNA) where: Base-Base interactions energy: -454.343 where: short stacking energy: -204.469 Base-Backbone interact. energy: -0.355 local terms energy: -216.155487 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 0.950000 Total energy: -673.322984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.322984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.322984 (E_RNA) where: Base-Base interactions energy: -465.068 where: short stacking energy: -206.595 Base-Backbone interact. energy: -0.253 local terms energy: -208.002333 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -635.989703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.989703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.989703 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -192.838 Base-Backbone interact. energy: -0.176 local terms energy: -205.238958 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.050000 Total energy: -619.907179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.907179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.907179 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.980 local terms energy: -192.895345 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -563.327594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327594 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.144 local terms energy: -204.359113 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -510.266004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.266004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266004 (E_RNA) where: Base-Base interactions energy: -338.715 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.733 local terms energy: -170.817768 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -427.916340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.916340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.916340 (E_RNA) where: Base-Base interactions energy: -277.218 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.682 local terms energy: -150.015583 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -215.046870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.046870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.046870 (E_RNA) where: Base-Base interactions energy: -95.709 where: short stacking energy: -57.820 Base-Backbone interact. energy: 1.271 local terms energy: -120.608744 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -194.218591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.218591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.218591 (E_RNA) where: Base-Base interactions energy: -81.405 where: short stacking energy: -54.532 Base-Backbone interact. energy: -0.061 local terms energy: -112.752299 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -179.315721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.315721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.315721 (E_RNA) where: Base-Base interactions energy: -66.640 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.351 local terms energy: -112.324469 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -670.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.591051 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -192.974 Base-Backbone interact. energy: -1.327 local terms energy: -219.320072 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -647.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.396325 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -199.788 Base-Backbone interact. energy: -0.180 local terms energy: -208.242618 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -619.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.883600 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -184.621 Base-Backbone interact. energy: -1.581 local terms energy: -195.042762 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -56.801 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -623.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.843864 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -190.889 Base-Backbone interact. energy: -1.066 local terms energy: -208.024779 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -537.065132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.065132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065132 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -161.091 Base-Backbone interact. energy: -1.180 local terms energy: -171.208903 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.150000 Total energy: -534.009756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009756 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -146.687 Base-Backbone interact. energy: 0.625 local terms energy: -189.455384 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.200000 Total energy: -467.809552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.809552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.809552 (E_RNA) where: Base-Base interactions energy: -292.507 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.194 local terms energy: -175.108604 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.250000 Total energy: -203.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.722825 (E_RNA) where: Base-Base interactions energy: -77.789 where: short stacking energy: -62.087 Base-Backbone interact. energy: 2.833 local terms energy: -128.766927 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -7.769 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -179.910445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.910445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.910445 (E_RNA) where: Base-Base interactions energy: -58.364 where: short stacking energy: -45.749 Base-Backbone interact. energy: -0.909 local terms energy: -120.636523 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -194.184812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.184812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.184812 (E_RNA) where: Base-Base interactions energy: -80.883 where: short stacking energy: -74.918 Base-Backbone interact. energy: -0.303 local terms energy: -112.998762 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -680.526230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.526230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.526230 (E_RNA) where: Base-Base interactions energy: -458.555 where: short stacking energy: -203.030 Base-Backbone interact. energy: -0.243 local terms energy: -221.728279 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -638.742871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.742871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.742871 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -197.269 Base-Backbone interact. energy: -0.283 local terms energy: -206.944484 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -62.535 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -599.811089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811089 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -176.379 Base-Backbone interact. energy: 1.358 local terms energy: -197.657265 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.050000 Total energy: -606.239862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.239862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239862 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.274 local terms energy: -199.745250 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.100000 Total energy: -558.720606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720606 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -160.835 Base-Backbone interact. energy: -1.264 local terms energy: -180.191236 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.150000 Total energy: -559.357457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357457 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -169.031 Base-Backbone interact. energy: 0.528 local terms energy: -183.092466 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -465.457995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.457995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.457995 (E_RNA) where: Base-Base interactions energy: -302.367 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.732 local terms energy: -162.358695 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -195.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014791 (E_RNA) where: Base-Base interactions energy: -76.645 where: short stacking energy: -61.364 Base-Backbone interact. energy: 1.288 local terms energy: -119.658590 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -215.076051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.076051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.076051 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -49.771 Base-Backbone interact. energy: -1.252 local terms energy: -131.309240 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -187.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.543502 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.938 local terms energy: -114.420777 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -663.613089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.613089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.613089 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -200.183 Base-Backbone interact. energy: -0.929 local terms energy: -221.961051 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -665.316795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.316795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.316795 (E_RNA) where: Base-Base interactions energy: -449.999 where: short stacking energy: -195.391 Base-Backbone interact. energy: -0.439 local terms energy: -214.879223 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.000000 Total energy: -629.526580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.526580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.526580 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -190.860 Base-Backbone interact. energy: 0.099 local terms energy: -217.345327 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.237179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237179 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.782 local terms energy: -193.404206 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -568.140215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140215 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.017 local terms energy: -198.861186 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -557.333359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333359 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -182.136 Base-Backbone interact. energy: -0.818 local terms energy: -180.156134 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -54.003 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -413.126777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.126777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126777 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.454 local terms energy: -168.615005 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -189.250670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.250670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.250670 (E_RNA) where: Base-Base interactions energy: -66.535 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.683 local terms energy: -122.032825 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -2.754 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -198.911079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.911079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.911079 (E_RNA) where: Base-Base interactions energy: -83.714 where: short stacking energy: -68.938 Base-Backbone interact. energy: 0.400 local terms energy: -115.597724 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -182.539999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.539999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.539999 (E_RNA) where: Base-Base interactions energy: -76.194 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.838 local terms energy: -105.508094 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -659.506833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.506833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.506833 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -202.014 Base-Backbone interact. energy: -0.120 local terms energy: -210.239300 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 0.950000 Total energy: -667.932695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.932695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.932695 (E_RNA) where: Base-Base interactions energy: -457.207 where: short stacking energy: -211.965 Base-Backbone interact. energy: -0.602 local terms energy: -210.123658 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -629.012891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.012891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.012891 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -189.559 Base-Backbone interact. energy: 0.069 local terms energy: -213.208556 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -567.832770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832770 (E_RNA) where: Base-Base interactions energy: -371.647 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.133 local terms energy: -196.052920 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -601.387983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387983 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.020 local terms energy: -192.404010 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -554.694054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.694054 (E_RNA) where: Base-Base interactions energy: -374.482 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.551 local terms energy: -179.660375 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -457.862675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.862675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.862675 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -128.673 Base-Backbone interact. energy: -1.935 local terms energy: -157.456709 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -198.598169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.598169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.598169 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -61.300 Base-Backbone interact. energy: -0.856 local terms energy: -127.594493 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -244.148047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.148047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.148047 (E_RNA) where: Base-Base interactions energy: -121.009 where: short stacking energy: -62.448 Base-Backbone interact. energy: 1.476 local terms energy: -124.614588 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -177.599671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.599671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.599671 (E_RNA) where: Base-Base interactions energy: -59.703 where: short stacking energy: -48.308 Base-Backbone interact. energy: -1.062 local terms energy: -116.834383 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -2.111 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -671.516876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.516876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.516876 (E_RNA) where: Base-Base interactions energy: -462.426 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.181 local terms energy: -208.910548 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -648.778561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.778561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.778561 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -195.644 Base-Backbone interact. energy: -0.201 local terms energy: -216.539295 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -626.490873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.490873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.490873 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.093 local terms energy: -183.334316 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -571.576060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576060 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.097 local terms energy: -196.738622 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -572.834589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834589 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.954 local terms energy: -188.087850 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -45.754 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -558.458127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458127 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.075 local terms energy: -183.660531 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -489.100935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.100935 (E_RNA) where: Base-Base interactions energy: -315.044 where: short stacking energy: -139.572 Base-Backbone interact. energy: 0.341 local terms energy: -174.398229 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.250000 Total energy: -204.000998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.000998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.000998 (E_RNA) where: Base-Base interactions energy: -85.752 where: short stacking energy: -76.746 Base-Backbone interact. energy: -0.496 local terms energy: -117.752763 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -2.314 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -254.979278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.979278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.979278 (E_RNA) where: Base-Base interactions energy: -141.214 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.345 local terms energy: -113.419671 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -177.814576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.814576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.814576 (E_RNA) where: Base-Base interactions energy: -76.046 where: short stacking energy: -50.544 Base-Backbone interact. energy: 0.151 local terms energy: -101.919394 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -675.538136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.538136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.538136 (E_RNA) where: Base-Base interactions energy: -458.952 where: short stacking energy: -198.481 Base-Backbone interact. energy: -0.429 local terms energy: -216.157042 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -636.906290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.906290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.906290 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -194.466 Base-Backbone interact. energy: -1.269 local terms energy: -194.236241 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -638.286114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.286114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.286114 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -194.104 Base-Backbone interact. energy: -0.226 local terms energy: -220.136165 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -567.190540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190540 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.166 local terms energy: -185.649748 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.100000 Total energy: -589.740745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.740745 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -195.731 Base-Backbone interact. energy: 0.165 local terms energy: -174.686121 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -53.004 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -498.148806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148806 (E_RNA) where: Base-Base interactions energy: -335.216 where: short stacking energy: -138.933 Base-Backbone interact. energy: 1.055 local terms energy: -163.987681 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -507.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693955 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -148.187 Base-Backbone interact. energy: -1.450 local terms energy: -154.982802 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -224.744282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.744282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744282 (E_RNA) where: Base-Base interactions energy: -123.084 where: short stacking energy: -64.460 Base-Backbone interact. energy: 0.178 local terms energy: -101.838715 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -193.272140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.272140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.272140 (E_RNA) where: Base-Base interactions energy: -88.591 where: short stacking energy: -67.765 Base-Backbone interact. energy: 3.826 local terms energy: -108.507310 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -225.050346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.050346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.050346 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.732 local terms energy: -126.082147 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -681.781002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.781002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.781002 (E_RNA) where: Base-Base interactions energy: -459.056 where: short stacking energy: -205.460 Base-Backbone interact. energy: 1.567 local terms energy: -224.292323 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -638.613272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.613272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.613272 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -197.252 Base-Backbone interact. energy: -0.129 local terms energy: -202.703457 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.000000 Total energy: -619.195640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.195640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.195640 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -196.116 Base-Backbone interact. energy: -0.520 local terms energy: -200.792004 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -572.777800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777800 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.126 local terms energy: -205.806385 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -575.488405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488405 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.221 local terms energy: -197.610992 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.150000 Total energy: -535.003171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003171 (E_RNA) where: Base-Base interactions energy: -359.493 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.337 local terms energy: -175.173639 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -544.568148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.568148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568148 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -164.272 Base-Backbone interact. energy: 0.182 local terms energy: -179.043570 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -208.648822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.648822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.648822 (E_RNA) where: Base-Base interactions energy: -88.076 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.066 local terms energy: -120.506513 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -195.989843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.989843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.989843 (E_RNA) where: Base-Base interactions energy: -86.452 where: short stacking energy: -54.884 Base-Backbone interact. energy: 0.045 local terms energy: -109.582071 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -176.320042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.320042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.320042 (E_RNA) where: Base-Base interactions energy: -75.332 where: short stacking energy: -59.137 Base-Backbone interact. energy: 4.403 local terms energy: -105.390839 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -666.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.521068 (E_RNA) where: Base-Base interactions energy: -455.568 where: short stacking energy: -211.818 Base-Backbone interact. energy: -0.826 local terms energy: -210.127417 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -673.488769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.488769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.488769 (E_RNA) where: Base-Base interactions energy: -461.864 where: short stacking energy: -217.340 Base-Backbone interact. energy: -0.079 local terms energy: -211.545792 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.000000 Total energy: -621.209065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.209065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.209065 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -189.762 Base-Backbone interact. energy: -0.245 local terms energy: -206.005648 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -589.423796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423796 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.247 local terms energy: -203.519810 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -566.121373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.121373 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -162.688 Base-Backbone interact. energy: -1.115 local terms energy: -198.005354 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -549.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069929 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -148.568 Base-Backbone interact. energy: -1.010 local terms energy: -183.452225 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.200000 Total energy: -489.051749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.051749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.051749 (E_RNA) where: Base-Base interactions energy: -325.229 where: short stacking energy: -137.593 Base-Backbone interact. energy: 1.345 local terms energy: -165.168238 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -184.814042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.814042 (E_RNA) where: Base-Base interactions energy: -74.962 where: short stacking energy: -67.798 Base-Backbone interact. energy: -0.079 local terms energy: -109.773462 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -197.217196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.217196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.217196 (E_RNA) where: Base-Base interactions energy: -81.360 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.550 local terms energy: -115.306330 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: 0.951 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -199.743806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.743806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.743806 (E_RNA) where: Base-Base interactions energy: -73.322 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.795 local terms energy: -125.627049 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -683.172899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.172899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.172899 (E_RNA) where: Base-Base interactions energy: -462.451 where: short stacking energy: -213.582 Base-Backbone interact. energy: -0.423 local terms energy: -220.299261 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -650.449680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.449680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.449680 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -190.452 Base-Backbone interact. energy: -1.343 local terms energy: -215.878943 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.000000 Total energy: -627.406114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.406114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.406114 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -189.472 Base-Backbone interact. energy: -0.028 local terms energy: -197.433652 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -597.227971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227971 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -191.058 Base-Backbone interact. energy: 0.615 local terms energy: -185.821168 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.220 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -577.848011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848011 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -174.249 Base-Backbone interact. energy: 1.688 local terms energy: -186.892775 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -531.448778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.448778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448778 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.297 local terms energy: -188.365411 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.200000 Total energy: -550.735001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735001 (E_RNA) where: Base-Base interactions energy: -360.350 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.025 local terms energy: -190.359530 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -190.028258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.028258 (E_RNA) where: Base-Base interactions energy: -66.056 where: short stacking energy: -38.661 Base-Backbone interact. energy: 0.242 local terms energy: -124.214438 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -2.769 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -202.334372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.334372 (E_RNA) where: Base-Base interactions energy: -79.038 where: short stacking energy: -35.952 Base-Backbone interact. energy: -2.787 local terms energy: -120.509688 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -187.160225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.160225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.160225 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -68.016 Base-Backbone interact. energy: -1.540 local terms energy: -102.204998 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -668.408196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.408196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.408196 (E_RNA) where: Base-Base interactions energy: -445.841 where: short stacking energy: -198.609 Base-Backbone interact. energy: -1.857 local terms energy: -220.709670 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -655.535849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.535849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.535849 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -194.270 Base-Backbone interact. energy: -0.338 local terms energy: -211.420358 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -637.727674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.727674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.727674 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -182.140 Base-Backbone interact. energy: -0.956 local terms energy: -198.117355 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -591.068816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068816 (E_RNA) where: Base-Base interactions energy: -397.395 where: short stacking energy: -170.167 Base-Backbone interact. energy: -1.445 local terms energy: -192.228498 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -581.349376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.349376 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.613 local terms energy: -195.865801 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -551.513720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513720 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -161.135 Base-Backbone interact. energy: -1.239 local terms energy: -178.615572 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -536.437223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.437223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.437223 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -142.725 Base-Backbone interact. energy: 3.232 local terms energy: -181.467217 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -200.000724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.000724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.000724 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -49.656 Base-Backbone interact. energy: 0.779 local terms energy: -145.779683 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -179.006004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.006004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.006004 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.112 local terms energy: -116.398258 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -172.537126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.537126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.537126 (E_RNA) where: Base-Base interactions energy: -66.028 where: short stacking energy: -64.621 Base-Backbone interact. energy: -0.395 local terms energy: -106.113420 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -673.923045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.923045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.923045 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.149 local terms energy: -221.489555 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -641.169217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.169217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.169217 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -191.289 Base-Backbone interact. energy: -0.371 local terms energy: -207.148666 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.000000 Total energy: -633.088376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.088376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.088376 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -193.912 Base-Backbone interact. energy: -1.162 local terms energy: -214.118085 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.050000 Total energy: -607.098029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098029 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -178.252 Base-Backbone interact. energy: -1.170 local terms energy: -201.704164 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.100000 Total energy: -575.763257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763257 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -160.027 Base-Backbone interact. energy: -1.294 local terms energy: -185.545559 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.150000 Total energy: -522.504053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504053 (E_RNA) where: Base-Base interactions energy: -344.479 where: short stacking energy: -140.658 Base-Backbone interact. energy: -1.184 local terms energy: -176.841718 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.200000 Total energy: -483.529101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.529101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.529101 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -159.675 Base-Backbone interact. energy: -1.051 local terms energy: -163.949684 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -209.413271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.413271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.413271 (E_RNA) where: Base-Base interactions energy: -82.757 where: short stacking energy: -55.200 Base-Backbone interact. energy: -0.597 local terms energy: -126.058848 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -178.510916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.510916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.510916 (E_RNA) where: Base-Base interactions energy: -60.224 where: short stacking energy: -57.923 Base-Backbone interact. energy: -1.449 local terms energy: -116.838109 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -165.747398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.747398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.747398 (E_RNA) where: Base-Base interactions energy: -55.799 where: short stacking energy: -51.759 Base-Backbone interact. energy: -0.652 local terms energy: -109.297144 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: 2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -697.024516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.024516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.024516 (E_RNA) where: Base-Base interactions energy: -466.800 where: short stacking energy: -217.226 Base-Backbone interact. energy: -0.856 local terms energy: -229.368385 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -656.417755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.417755 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -202.104 Base-Backbone interact. energy: 1.008 local terms energy: -221.848502 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.000000 Total energy: -626.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.131525 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -198.882 Base-Backbone interact. energy: 0.099 local terms energy: -195.698836 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -593.202041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202041 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -182.056 Base-Backbone interact. energy: -0.115 local terms energy: -186.543391 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.100000 Total energy: -577.810379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810379 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.321 local terms energy: -193.529880 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -540.498326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.498326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.498326 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.180 local terms energy: -173.256718 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -46.766 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -489.615211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.615211 (E_RNA) where: Base-Base interactions energy: -331.130 where: short stacking energy: -133.546 Base-Backbone interact. energy: 0.654 local terms energy: -159.139226 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -193.186865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.186865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.186865 (E_RNA) where: Base-Base interactions energy: -70.166 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.353 local terms energy: -122.667703 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: 2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -196.318970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.318970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.318970 (E_RNA) where: Base-Base interactions energy: -71.582 where: short stacking energy: -66.316 Base-Backbone interact. energy: 0.163 local terms energy: -124.899566 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -189.931859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.931859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.931859 (E_RNA) where: Base-Base interactions energy: -70.763 where: short stacking energy: -64.502 Base-Backbone interact. energy: 0.069 local terms energy: -119.237503 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -674.475712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.475712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.475712 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -213.490 Base-Backbone interact. energy: 1.102 local terms energy: -224.414424 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -652.986714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.986714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.986714 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -191.572 Base-Backbone interact. energy: -0.057 local terms energy: -209.123018 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -630.093234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.093234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.093234 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -177.780 Base-Backbone interact. energy: -0.334 local terms energy: -202.436448 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.050000 Total energy: -587.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226490 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -175.012 Base-Backbone interact. energy: 1.488 local terms energy: -200.556848 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -556.717084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.717084 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -174.226 Base-Backbone interact. energy: -0.493 local terms energy: -186.562992 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -567.872477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.872477 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.485 local terms energy: -178.898003 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.718 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -498.976641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.976641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.976641 (E_RNA) where: Base-Base interactions energy: -341.131 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.531 local terms energy: -157.314100 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -267.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.625813 (E_RNA) where: Base-Base interactions energy: -124.473 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.451 local terms energy: -142.702005 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -197.252134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.252134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.252134 (E_RNA) where: Base-Base interactions energy: -73.724 where: short stacking energy: -62.593 Base-Backbone interact. energy: -1.283 local terms energy: -122.244703 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -191.894749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.894749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.894749 (E_RNA) where: Base-Base interactions energy: -84.029 where: short stacking energy: -55.650 Base-Backbone interact. energy: 2.648 local terms energy: -110.513067 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -675.412534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.412534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.412534 (E_RNA) where: Base-Base interactions energy: -452.453 where: short stacking energy: -210.056 Base-Backbone interact. energy: -0.040 local terms energy: -222.920017 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -651.247187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.247187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.247187 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -192.586 Base-Backbone interact. energy: -0.180 local terms energy: -211.753604 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -631.046645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.046645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.046645 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -196.913 Base-Backbone interact. energy: -0.182 local terms energy: -192.999580 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.050000 Total energy: -598.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956126 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -174.827 Base-Backbone interact. energy: 0.105 local terms energy: -189.302079 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.100000 Total energy: -563.352462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352462 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -164.395 Base-Backbone interact. energy: -1.176 local terms energy: -187.562438 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -553.744106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744106 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -154.603 Base-Backbone interact. energy: -1.203 local terms energy: -174.319934 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -499.193712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.193712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193712 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -161.705 Base-Backbone interact. energy: -1.320 local terms energy: -174.902004 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -264.473212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.473212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.473212 (E_RNA) where: Base-Base interactions energy: -134.322 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.834 local terms energy: -129.317883 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -187.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.659975 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -46.047 Base-Backbone interact. energy: 3.505 local terms energy: -124.762993 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: 6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -199.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.833960 (E_RNA) where: Base-Base interactions energy: -83.605 where: short stacking energy: -64.129 Base-Backbone interact. energy: 0.036 local terms energy: -116.264654 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -670.054394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.054394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.054394 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -209.605 Base-Backbone interact. energy: 0.030 local terms energy: -226.620506 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -68.433 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -649.905805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.905805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.905805 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -189.916 Base-Backbone interact. energy: -0.499 local terms energy: -216.744506 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.000000 Total energy: -636.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.541486 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -182.448 Base-Backbone interact. energy: -0.354 local terms energy: -216.133957 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -609.973465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973465 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.232 local terms energy: -191.932264 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.100000 Total energy: -545.574323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574323 (E_RNA) where: Base-Base interactions energy: -359.706 where: short stacking energy: -160.351 Base-Backbone interact. energy: 0.480 local terms energy: -186.348546 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -546.858730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858730 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -151.561 Base-Backbone interact. energy: -1.006 local terms energy: -173.162680 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.200000 Total energy: -488.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496117 (E_RNA) where: Base-Base interactions energy: -312.287 where: short stacking energy: -143.731 Base-Backbone interact. energy: 1.953 local terms energy: -178.162806 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -259.278396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.278396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278396 (E_RNA) where: Base-Base interactions energy: -128.279 where: short stacking energy: -62.628 Base-Backbone interact. energy: 1.986 local terms energy: -132.985196 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -184.715885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.715885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.715885 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.517 local terms energy: -120.360952 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -164.964013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.964013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.964013 (E_RNA) where: Base-Base interactions energy: -79.209 where: short stacking energy: -46.944 Base-Backbone interact. energy: 1.438 local terms energy: -87.193264 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -0.853 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -685.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.201389 (E_RNA) where: Base-Base interactions energy: -464.751 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.120 local terms energy: -220.329970 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -644.685886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.685886 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -192.768 Base-Backbone interact. energy: -0.965 local terms energy: -219.888594 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -57.653 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -622.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.445992 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -183.398 Base-Backbone interact. energy: -0.479 local terms energy: -204.910095 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -582.025728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025728 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.043 local terms energy: -195.532532 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.879 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -570.645201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645201 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.204 local terms energy: -173.792018 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -578.937736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937736 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.194 local terms energy: -194.561765 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -452.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.354212 (E_RNA) where: Base-Base interactions energy: -296.061 where: short stacking energy: -139.944 Base-Backbone interact. energy: -1.133 local terms energy: -155.160216 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -263.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.736394 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -76.932 Base-Backbone interact. energy: 2.258 local terms energy: -118.219293 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -182.465488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.465488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.465488 (E_RNA) where: Base-Base interactions energy: -55.269 where: short stacking energy: -50.279 Base-Backbone interact. energy: -1.061 local terms energy: -126.135811 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -178.619906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.619906 (E_RNA) where: Base-Base interactions energy: -57.406 where: short stacking energy: -57.155 Base-Backbone interact. energy: 0.480 local terms energy: -121.693717 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -689.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.637439 (E_RNA) where: Base-Base interactions energy: -475.543 where: short stacking energy: -222.024 Base-Backbone interact. energy: -0.619 local terms energy: -213.474943 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -643.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.591945 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -197.522 Base-Backbone interact. energy: -0.630 local terms energy: -207.507733 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -64.625 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -629.183336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.183336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.183336 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -193.331 Base-Backbone interact. energy: -0.085 local terms energy: -218.475567 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -63.365 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -575.293827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293827 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -163.027 Base-Backbone interact. energy: -1.197 local terms energy: -199.218038 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.709 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: 120 Temperature: 1.100000 Total energy: -598.577917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577917 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.471 local terms energy: -195.581245 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -561.927263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927263 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -163.223 Base-Backbone interact. energy: 1.627 local terms energy: -184.587693 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -45.254 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -453.069225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.069225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.069225 (E_RNA) where: Base-Base interactions energy: -286.853 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.192 local terms energy: -166.024577 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -275.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.439343 (E_RNA) where: Base-Base interactions energy: -154.293 where: short stacking energy: -75.722 Base-Backbone interact. energy: 0.760 local terms energy: -121.905749 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -214.157792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.157792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.157792 (E_RNA) where: Base-Base interactions energy: -84.285 where: short stacking energy: -64.575 Base-Backbone interact. energy: 0.359 local terms energy: -130.231494 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -182.618228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.618228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.618228 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -46.604 Base-Backbone interact. energy: 0.852 local terms energy: -125.145711 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -681.786625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.786625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.786625 (E_RNA) where: Base-Base interactions energy: -461.479 where: short stacking energy: -210.247 Base-Backbone interact. energy: 0.538 local terms energy: -220.845972 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -63.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -651.414226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.414226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.414226 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -199.492 Base-Backbone interact. energy: 0.599 local terms energy: -216.963637 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -613.371549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.371549 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -184.048 Base-Backbone interact. energy: -0.277 local terms energy: -207.214946 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -601.984149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.984149 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.251 local terms energy: -197.044351 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -611.568489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.568489 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -182.647 Base-Backbone interact. energy: -0.944 local terms energy: -190.191209 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -536.856082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856082 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.787 local terms energy: -178.073172 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.200000 Total energy: -415.414330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.414330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.414330 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.886 local terms energy: -154.352607 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -200.339468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.339468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.339468 (E_RNA) where: Base-Base interactions energy: -86.614 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.442 local terms energy: -113.283333 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -252.821684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.821684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.821684 (E_RNA) where: Base-Base interactions energy: -133.414 where: short stacking energy: -67.961 Base-Backbone interact. energy: 0.818 local terms energy: -120.224991 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -168.977775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.977775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.977775 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -43.242 Base-Backbone interact. energy: -1.496 local terms energy: -108.172060 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -694.374262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.374262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.374262 (E_RNA) where: Base-Base interactions energy: -468.734 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.890 local terms energy: -224.751032 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -648.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.500695 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -209.595 Base-Backbone interact. energy: -0.083 local terms energy: -211.233527 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -621.261808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.261808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.261808 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -175.880 Base-Backbone interact. energy: -1.081 local terms energy: -203.010038 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -594.970031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970031 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.172 local terms energy: -205.109074 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -554.803076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803076 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -164.810 Base-Backbone interact. energy: -1.768 local terms energy: -178.191696 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -567.801416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801416 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.931 local terms energy: -181.898319 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -407.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.826715 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.701 local terms energy: -145.032045 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -213.007422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.007422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.007422 (E_RNA) where: Base-Base interactions energy: -89.528 where: short stacking energy: -39.794 Base-Backbone interact. energy: -1.466 local terms energy: -122.013616 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -208.021457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.021457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.021457 (E_RNA) where: Base-Base interactions energy: -77.122 where: short stacking energy: -68.131 Base-Backbone interact. energy: -2.178 local terms energy: -128.721452 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -222.434265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.434265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.434265 (E_RNA) where: Base-Base interactions energy: -112.048 where: short stacking energy: -52.239 Base-Backbone interact. energy: -1.533 local terms energy: -108.853528 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -678.008947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.008947 (E_RNA) where: Base-Base interactions energy: -461.161 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.144 local terms energy: -216.703461 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -659.056012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.056012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056012 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -199.534 Base-Backbone interact. energy: -0.032 local terms energy: -214.315950 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.000000 Total energy: -609.837084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837084 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -175.115 Base-Backbone interact. energy: -0.864 local terms energy: -189.020059 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -616.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594115 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.083 local terms energy: -202.313693 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.100000 Total energy: -569.674911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674911 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.654 local terms energy: -172.050902 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.150000 Total energy: -524.387857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.387857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.387857 (E_RNA) where: Base-Base interactions energy: -341.836 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.864 local terms energy: -181.688016 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -447.691331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.691331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.691331 (E_RNA) where: Base-Base interactions energy: -271.181 where: short stacking energy: -120.586 Base-Backbone interact. energy: -1.027 local terms energy: -175.483144 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -231.077751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.077751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.077751 (E_RNA) where: Base-Base interactions energy: -83.324 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.668 local terms energy: -147.085449 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -204.075850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.075850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.075850 (E_RNA) where: Base-Base interactions energy: -88.339 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.500 local terms energy: -115.236826 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -171.441815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.441815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.441815 (E_RNA) where: Base-Base interactions energy: -64.861 where: short stacking energy: -54.438 Base-Backbone interact. energy: 1.631 local terms energy: -108.212066 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: 4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -672.828514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.828514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.828514 (E_RNA) where: Base-Base interactions energy: -450.123 where: short stacking energy: -205.098 Base-Backbone interact. energy: -0.373 local terms energy: -222.331995 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -658.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.296847 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -207.023 Base-Backbone interact. energy: 0.327 local terms energy: -214.005723 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -619.576997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.576997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.576997 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.260 local terms energy: -213.980044 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.050000 Total energy: -595.292340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292340 (E_RNA) where: Base-Base interactions energy: -392.357 where: short stacking energy: -180.895 Base-Backbone interact. energy: -1.275 local terms energy: -201.660378 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -600.997269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997269 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -182.410 Base-Backbone interact. energy: -0.025 local terms energy: -193.354748 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -529.687089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.687089 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.664 local terms energy: -163.996412 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.200000 Total energy: -438.239690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.239690 (E_RNA) where: Base-Base interactions energy: -283.711 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.518 local terms energy: -154.010335 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -212.675519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.675519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.675519 (E_RNA) where: Base-Base interactions energy: -90.217 where: short stacking energy: -68.973 Base-Backbone interact. energy: -1.275 local terms energy: -121.184191 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -196.265872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.265872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.265872 (E_RNA) where: Base-Base interactions energy: -82.186 where: short stacking energy: -57.875 Base-Backbone interact. energy: 2.646 local terms energy: -116.726291 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: 5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -171.206668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.206668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.206668 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -44.158 Base-Backbone interact. energy: -2.825 local terms energy: -101.170682 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: 6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -667.375009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.375009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.375009 (E_RNA) where: Base-Base interactions energy: -444.586 where: short stacking energy: -210.883 Base-Backbone interact. energy: -1.763 local terms energy: -221.025364 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 0.950000 Total energy: -655.267826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.267826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.267826 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -203.324 Base-Backbone interact. energy: -0.699 local terms energy: -227.469083 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -639.144494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.144494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.144494 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -195.688 Base-Backbone interact. energy: 0.156 local terms energy: -192.268523 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -597.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175149 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -171.142 Base-Backbone interact. energy: -1.000 local terms energy: -180.367545 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -590.129797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129797 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.211 local terms energy: -189.017770 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -534.225678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.225678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225678 (E_RNA) where: Base-Base interactions energy: -353.278 where: short stacking energy: -142.453 Base-Backbone interact. energy: -1.099 local terms energy: -179.848632 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -432.664211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.664211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.664211 (E_RNA) where: Base-Base interactions energy: -279.066 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.355 local terms energy: -153.243718 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -203.929227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.929227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.929227 (E_RNA) where: Base-Base interactions energy: -73.024 where: short stacking energy: -70.266 Base-Backbone interact. energy: 0.452 local terms energy: -131.357803 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -190.018309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.018309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.018309 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -58.804 Base-Backbone interact. energy: -0.368 local terms energy: -127.693314 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -184.838232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.838232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.838232 (E_RNA) where: Base-Base interactions energy: -80.563 where: short stacking energy: -56.624 Base-Backbone interact. energy: 0.187 local terms energy: -104.462854 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -670.850700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.850700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.850700 (E_RNA) where: Base-Base interactions energy: -453.917 where: short stacking energy: -201.901 Base-Backbone interact. energy: -0.267 local terms energy: -216.666205 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 0.950000 Total energy: -641.714120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.714120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.714120 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -198.511 Base-Backbone interact. energy: 2.150 local terms energy: -210.130983 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -647.932255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.932255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.932255 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -183.341 Base-Backbone interact. energy: -0.351 local terms energy: -199.568881 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -601.191058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191058 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.416 local terms energy: -184.199022 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -551.975746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975746 (E_RNA) where: Base-Base interactions energy: -358.526 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.901 local terms energy: -192.548601 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -54.949 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -557.743224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.743224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743224 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.526 local terms energy: -196.976111 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -55.764 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -436.347974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.347974 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.179 local terms energy: -161.226276 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -216.348488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.348488 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -54.721 Base-Backbone interact. energy: -0.499 local terms energy: -121.332859 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -168.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.242276 (E_RNA) where: Base-Base interactions energy: -61.400 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.569 local terms energy: -106.273293 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -171.500027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.500027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.500027 (E_RNA) where: Base-Base interactions energy: -57.824 where: short stacking energy: -51.934 Base-Backbone interact. energy: 1.342 local terms energy: -115.017528 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: 1.589 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: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -671.160783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.160783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.160783 (E_RNA) where: Base-Base interactions energy: -452.117 where: short stacking energy: -205.112 Base-Backbone interact. energy: -0.711 local terms energy: -218.332669 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -655.705722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.705722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.705722 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -195.293 Base-Backbone interact. energy: -0.134 local terms energy: -207.623164 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -636.254751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.254751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.254751 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -199.753 Base-Backbone interact. energy: -0.051 local terms energy: -219.838878 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -602.748344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748344 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -186.749 Base-Backbone interact. energy: -0.898 local terms energy: -186.566947 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.100000 Total energy: -577.633795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633795 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.045 local terms energy: -195.040405 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -588.572279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572279 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -183.269 Base-Backbone interact. energy: -0.237 local terms energy: -196.440355 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -424.155848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.155848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.155848 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.354 local terms energy: -151.213010 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -194.197763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197763 (E_RNA) where: Base-Base interactions energy: -82.671 where: short stacking energy: -66.480 Base-Backbone interact. energy: -2.857 local terms energy: -108.670272 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -233.909521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.909521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.909521 (E_RNA) where: Base-Base interactions energy: -107.335 where: short stacking energy: -65.283 Base-Backbone interact. energy: 0.399 local terms energy: -126.973115 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -179.678916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.678916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.678916 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -61.079 Base-Backbone interact. energy: -0.097 local terms energy: -109.116617 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -673.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.631815 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -199.866 Base-Backbone interact. energy: -1.263 local terms energy: -222.932276 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -660.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.190971 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.047 local terms energy: -219.690086 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -640.618629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.618629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.618629 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -193.440 Base-Backbone interact. energy: -0.722 local terms energy: -217.256112 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -607.149016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149016 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.674 local terms energy: -202.450489 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.100000 Total energy: -598.896552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896552 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -187.041 Base-Backbone interact. energy: -0.314 local terms energy: -189.881730 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -63.111 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -548.930666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.930666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930666 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -161.008 Base-Backbone interact. energy: 0.189 local terms energy: -184.423546 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -436.371402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.371402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.371402 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.515 local terms energy: -165.349452 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -210.464218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.464218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.464218 (E_RNA) where: Base-Base interactions energy: -85.881 where: short stacking energy: -63.336 Base-Backbone interact. energy: 0.369 local terms energy: -124.953012 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -257.698671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.698671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.698671 (E_RNA) where: Base-Base interactions energy: -133.075 where: short stacking energy: -74.456 Base-Backbone interact. energy: 2.945 local terms energy: -127.568448 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -183.864605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.864605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.864605 (E_RNA) where: Base-Base interactions energy: -83.832 where: short stacking energy: -57.881 Base-Backbone interact. energy: 0.190 local terms energy: -100.223202 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -681.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.728387 (E_RNA) where: Base-Base interactions energy: -460.775 where: short stacking energy: -206.199 Base-Backbone interact. energy: -0.259 local terms energy: -220.695066 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -60.467 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -672.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.442178 (E_RNA) where: Base-Base interactions energy: -457.529 where: short stacking energy: -199.826 Base-Backbone interact. energy: -0.787 local terms energy: -214.126343 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -620.736114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.736114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.736114 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -186.371 Base-Backbone interact. energy: -1.714 local terms energy: -220.653430 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -622.659475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.659475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.659475 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.492 local terms energy: -204.891686 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -592.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360891 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.684 local terms energy: -179.771741 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.047 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -541.207733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207733 (E_RNA) where: Base-Base interactions energy: -356.204 where: short stacking energy: -158.260 Base-Backbone interact. energy: -1.392 local terms energy: -183.610980 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -425.912199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.912199 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -127.826 Base-Backbone interact. energy: 0.757 local terms energy: -147.140031 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -27.416 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -306.125675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.125675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.125675 (E_RNA) where: Base-Base interactions energy: -175.160 where: short stacking energy: -89.693 Base-Backbone interact. energy: -1.650 local terms energy: -129.316427 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -194.067032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.067032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.067032 (E_RNA) where: Base-Base interactions energy: -78.878 where: short stacking energy: -51.336 Base-Backbone interact. energy: -1.337 local terms energy: -113.852422 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -173.944382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944382 (E_RNA) where: Base-Base interactions energy: -63.706 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.712 local terms energy: -109.526426 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: 4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -678.471464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.471464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.471464 (E_RNA) where: Base-Base interactions energy: -463.178 where: short stacking energy: -208.962 Base-Backbone interact. energy: -0.756 local terms energy: -214.537645 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -65.663 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -639.897840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.897840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.897840 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -187.982 Base-Backbone interact. energy: -0.704 local terms energy: -202.620586 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -621.351319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.351319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.351319 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -184.344 Base-Backbone interact. energy: 0.211 local terms energy: -210.032095 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -612.282974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.282974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.282974 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -188.391 Base-Backbone interact. energy: 0.441 local terms energy: -180.660804 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -551.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280632 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.145 local terms energy: -179.243053 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -552.474160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474160 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -163.559 Base-Backbone interact. energy: 1.617 local terms energy: -165.656778 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -415.602668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.602668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.602668 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -111.100 Base-Backbone interact. energy: 1.567 local terms energy: -165.686455 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.250000 Total energy: -316.736784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.736784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.736784 (E_RNA) where: Base-Base interactions energy: -184.358 where: short stacking energy: -99.025 Base-Backbone interact. energy: -0.583 local terms energy: -131.795737 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -206.959034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.959034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.959034 (E_RNA) where: Base-Base interactions energy: -84.605 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.135 local terms energy: -122.218175 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -200.230525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.230525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.230525 (E_RNA) where: Base-Base interactions energy: -83.637 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.063 local terms energy: -116.530339 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: 0.625 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -680.712028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.712028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.712028 (E_RNA) where: Base-Base interactions energy: -462.118 where: short stacking energy: -215.046 Base-Backbone interact. energy: -0.366 local terms energy: -218.228521 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 0.950000 Total energy: -646.280938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.280938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.280938 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -197.881 Base-Backbone interact. energy: -0.048 local terms energy: -222.461257 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -634.892429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.892429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.892429 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -189.815 Base-Backbone interact. energy: -0.226 local terms energy: -210.804028 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -623.693147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.693147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693147 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -185.226 Base-Backbone interact. energy: -0.412 local terms energy: -206.726749 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -542.835952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.835952 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.249 local terms energy: -186.289779 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -519.905194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905194 (E_RNA) where: Base-Base interactions energy: -336.457 where: short stacking energy: -145.674 Base-Backbone interact. energy: -1.035 local terms energy: -182.413256 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.200000 Total energy: -411.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.277440 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.631 local terms energy: -140.124901 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.250000 Total energy: -318.044963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.044963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.044963 (E_RNA) where: Base-Base interactions energy: -178.682 where: short stacking energy: -96.830 Base-Backbone interact. energy: -1.099 local terms energy: -138.263887 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -191.990405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.990405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.990405 (E_RNA) where: Base-Base interactions energy: -72.788 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.377 local terms energy: -118.825172 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -23.358 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -172.864720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.864720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.864720 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -41.818 Base-Backbone interact. energy: -0.592 local terms energy: -116.995508 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: 8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -676.853165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.853165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.853165 (E_RNA) where: Base-Base interactions energy: -462.711 where: short stacking energy: -214.086 Base-Backbone interact. energy: -0.294 local terms energy: -213.847688 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -642.275769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.275769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.275769 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -195.557 Base-Backbone interact. energy: -0.088 local terms energy: -214.344645 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -651.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.484755 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -206.740 Base-Backbone interact. energy: -0.141 local terms energy: -214.310387 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -614.202203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.202203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.202203 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -178.926 Base-Backbone interact. energy: -0.892 local terms energy: -202.177456 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -560.582880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582880 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.326 local terms energy: -185.782392 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -510.348765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.348765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.348765 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -154.042 Base-Backbone interact. energy: -1.844 local terms energy: -170.371930 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.200000 Total energy: -432.782912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.782912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.782912 (E_RNA) where: Base-Base interactions energy: -285.054 where: short stacking energy: -131.389 Base-Backbone interact. energy: -1.099 local terms energy: -146.630486 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -288.512410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.512410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.512410 (E_RNA) where: Base-Base interactions energy: -164.171 where: short stacking energy: -91.381 Base-Backbone interact. energy: 2.676 local terms energy: -127.017302 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -187.458294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.458294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.458294 (E_RNA) where: Base-Base interactions energy: -83.988 where: short stacking energy: -65.801 Base-Backbone interact. energy: 0.500 local terms energy: -103.971202 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 1.012 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -178.438946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.438946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.438946 (E_RNA) where: Base-Base interactions energy: -68.495 where: short stacking energy: -61.006 Base-Backbone interact. energy: 2.191 local terms energy: -112.134770 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -670.703166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.703166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.703166 (E_RNA) where: Base-Base interactions energy: -458.421 where: short stacking energy: -211.713 Base-Backbone interact. energy: 0.261 local terms energy: -212.543912 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -658.595797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.595797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.595797 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -203.790 Base-Backbone interact. energy: -0.132 local terms energy: -211.665706 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.000000 Total energy: -632.910721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.910721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.910721 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -208.256 Base-Backbone interact. energy: -0.033 local terms energy: -210.111822 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -617.044994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.044994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.044994 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -181.909 Base-Backbone interact. energy: -0.163 local terms energy: -204.051396 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -574.401033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401033 (E_RNA) where: Base-Base interactions energy: -393.792 where: short stacking energy: -165.814 Base-Backbone interact. energy: -1.195 local terms energy: -179.414153 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -506.575053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.575053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575053 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -159.413 Base-Backbone interact. energy: 0.669 local terms energy: -169.353479 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -422.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.924551 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -112.903 Base-Backbone interact. energy: 1.957 local terms energy: -144.390698 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -24.137 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -284.057272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.057272 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -91.715 Base-Backbone interact. energy: -1.590 local terms energy: -121.273620 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -9.594 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -184.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.766105 (E_RNA) where: Base-Base interactions energy: -66.428 where: short stacking energy: -60.261 Base-Backbone interact. energy: 2.993 local terms energy: -121.331699 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -168.357470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.357470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.357470 (E_RNA) where: Base-Base interactions energy: -53.124 where: short stacking energy: -35.613 Base-Backbone interact. energy: 0.569 local terms energy: -115.802864 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: 14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -670.540048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.540048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.540048 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -200.339 Base-Backbone interact. energy: 0.178 local terms energy: -224.590250 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -650.820726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.820726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.820726 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -204.090 Base-Backbone interact. energy: -0.086 local terms energy: -212.734188 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -628.026091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.026091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.026091 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -188.348 Base-Backbone interact. energy: -0.737 local terms energy: -209.814221 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -609.545119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545119 (E_RNA) where: Base-Base interactions energy: -412.736 where: short stacking energy: -186.142 Base-Backbone interact. energy: 1.420 local terms energy: -198.229781 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -502.863674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.863674 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -162.187 Base-Backbone interact. energy: 1.424 local terms energy: -149.651952 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -570.064584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064584 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -166.099 Base-Backbone interact. energy: -1.054 local terms energy: -175.087284 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -446.143549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143549 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -136.199 Base-Backbone interact. energy: 0.141 local terms energy: -155.741828 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -294.289732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.289732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.289732 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -90.557 Base-Backbone interact. energy: 1.925 local terms energy: -125.983844 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -187.682572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.682572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.682572 (E_RNA) where: Base-Base interactions energy: -76.423 where: short stacking energy: -64.977 Base-Backbone interact. energy: 0.128 local terms energy: -111.388399 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -168.869143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.869143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.869143 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -46.058 Base-Backbone interact. energy: 0.041 local terms energy: -108.690766 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -671.320834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.320834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.320834 (E_RNA) where: Base-Base interactions energy: -452.859 where: short stacking energy: -206.769 Base-Backbone interact. energy: -0.745 local terms energy: -217.716801 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -61.357 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -652.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.617402 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -194.102 Base-Backbone interact. energy: -0.057 local terms energy: -216.049183 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -58.752 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: 135 Temperature: 1.000000 Total energy: -633.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.416627 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -189.502 Base-Backbone interact. energy: -0.024 local terms energy: -204.622085 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.050000 Total energy: -592.759415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759415 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.826 local terms energy: -203.508126 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.100000 Total energy: -523.969605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969605 (E_RNA) where: Base-Base interactions energy: -354.531 where: short stacking energy: -162.263 Base-Backbone interact. energy: 0.661 local terms energy: -170.099772 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.150000 Total energy: -547.413675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413675 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -157.768 Base-Backbone interact. energy: 1.003 local terms energy: -168.880928 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -432.136695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.136695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.136695 (E_RNA) where: Base-Base interactions energy: -291.203 where: short stacking energy: -120.287 Base-Backbone interact. energy: -1.284 local terms energy: -139.649527 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.250000 Total energy: -295.849675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.849675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.849675 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -85.348 Base-Backbone interact. energy: 2.856 local terms energy: -139.891795 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -201.005363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.005363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.005363 (E_RNA) where: Base-Base interactions energy: -90.098 where: short stacking energy: -60.449 Base-Backbone interact. energy: 0.660 local terms energy: -111.567747 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -187.342357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.342357 (E_RNA) where: Base-Base interactions energy: -64.934 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.267 local terms energy: -122.140861 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -656.910039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.910039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.910039 (E_RNA) where: Base-Base interactions energy: -455.667 where: short stacking energy: -202.408 Base-Backbone interact. energy: -0.059 local terms energy: -201.184008 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -669.545210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.545210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.545210 (E_RNA) where: Base-Base interactions energy: -449.814 where: short stacking energy: -203.688 Base-Backbone interact. energy: -1.057 local terms energy: -218.673648 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -640.828271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.828271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.828271 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -193.851 Base-Backbone interact. energy: -0.420 local terms energy: -211.296973 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -601.232596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232596 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -176.815 Base-Backbone interact. energy: -0.870 local terms energy: -192.294976 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -524.351394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.351394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.351394 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -160.414 Base-Backbone interact. energy: 0.523 local terms energy: -172.667300 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -40.902 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: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -537.441896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.441896 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -141.730 Base-Backbone interact. energy: -1.681 local terms energy: -174.914479 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -461.086890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086890 (E_RNA) where: Base-Base interactions energy: -295.889 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.248 local terms energy: -164.950074 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -323.854691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.854691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.854691 (E_RNA) where: Base-Base interactions energy: -199.915 where: short stacking energy: -108.057 Base-Backbone interact. energy: 0.941 local terms energy: -124.880292 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -209.960244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960244 (E_RNA) where: Base-Base interactions energy: -87.541 where: short stacking energy: -55.164 Base-Backbone interact. energy: -1.812 local terms energy: -120.607790 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -177.734495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.734495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.734495 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.983 local terms energy: -112.033721 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -3.403 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -652.068602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.068602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.068602 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -196.767 Base-Backbone interact. energy: -0.329 local terms energy: -209.414129 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -652.764712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.764712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.764712 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -201.460 Base-Backbone interact. energy: -0.069 local terms energy: -212.562827 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.000000 Total energy: -630.952970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.952970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.952970 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -188.224 Base-Backbone interact. energy: -0.781 local terms energy: -214.935513 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -609.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734662 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -182.927 Base-Backbone interact. energy: -1.039 local terms energy: -195.687443 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -510.843866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.843866 (E_RNA) where: Base-Base interactions energy: -326.552 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.917 local terms energy: -183.375459 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -37.047 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.362518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362518 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.453 local terms energy: -168.481229 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -465.190598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.190598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.190598 (E_RNA) where: Base-Base interactions energy: -300.003 where: short stacking energy: -144.338 Base-Backbone interact. energy: -1.446 local terms energy: -163.741505 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -355.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.573006 (E_RNA) where: Base-Base interactions energy: -208.438 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.211 local terms energy: -146.923474 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -246.931742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.931742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.931742 (E_RNA) where: Base-Base interactions energy: -139.518 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.951 local terms energy: -106.462873 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -163.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.032489 (E_RNA) where: Base-Base interactions energy: -53.225 where: short stacking energy: -31.107 Base-Backbone interact. energy: 2.448 local terms energy: -112.254798 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: 10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -652.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.413012 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -204.050 Base-Backbone interact. energy: -0.860 local terms energy: -204.539983 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -653.806912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.806912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.806912 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.511 local terms energy: -217.373634 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -638.984773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.984773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.984773 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.335 local terms energy: -205.145045 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -634.026511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.026511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.026511 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -190.606 Base-Backbone interact. energy: -0.420 local terms energy: -212.479573 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -601.831778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.831778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831778 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.533 local terms energy: -186.654852 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -523.368897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.368897 (E_RNA) where: Base-Base interactions energy: -344.358 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.472 local terms energy: -178.539678 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -39.801 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -449.994884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.994884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.994884 (E_RNA) where: Base-Base interactions energy: -306.315 where: short stacking energy: -143.656 Base-Backbone interact. energy: -2.463 local terms energy: -141.217596 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -316.435732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.435732 (E_RNA) where: Base-Base interactions energy: -178.366 where: short stacking energy: -99.273 Base-Backbone interact. energy: -1.032 local terms energy: -137.037214 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -260.276612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.276612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.276612 (E_RNA) where: Base-Base interactions energy: -136.751 where: short stacking energy: -82.440 Base-Backbone interact. energy: -1.231 local terms energy: -122.294081 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -182.162083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.162083 (E_RNA) where: Base-Base interactions energy: -80.626 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.107 local terms energy: -101.429484 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -663.485808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.485808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.485808 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -203.541 Base-Backbone interact. energy: -0.059 local terms energy: -212.018584 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -659.615082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.615082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.615082 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -202.297 Base-Backbone interact. energy: -0.033 local terms energy: -210.220820 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.000000 Total energy: -631.240360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.240360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.240360 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -188.822 Base-Backbone interact. energy: 0.390 local terms energy: -206.825028 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -632.522538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.522538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.522538 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -195.124 Base-Backbone interact. energy: -1.139 local terms energy: -202.340123 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.100000 Total energy: -597.647834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.647834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647834 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.394 local terms energy: -193.892977 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -514.325021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.325021 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -151.336 Base-Backbone interact. energy: 0.515 local terms energy: -180.360229 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -45.766 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -453.396995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.396995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.396995 (E_RNA) where: Base-Base interactions energy: -286.683 where: short stacking energy: -124.471 Base-Backbone interact. energy: -2.364 local terms energy: -164.349203 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.250000 Total energy: -328.031500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.031500 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -103.628 Base-Backbone interact. energy: 1.739 local terms energy: -137.174956 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -186.685587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.685587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.685587 (E_RNA) where: Base-Base interactions energy: -86.376 where: short stacking energy: -60.910 Base-Backbone interact. energy: 1.942 local terms energy: -102.251712 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -184.950684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.950684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.950684 (E_RNA) where: Base-Base interactions energy: -66.346 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.831 local terms energy: -117.773328 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -665.162887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.162887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.162887 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -204.377 Base-Backbone interact. energy: -0.010 local terms energy: -220.941222 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -654.065919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.065919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.065919 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -202.579 Base-Backbone interact. energy: -0.274 local terms energy: -213.255774 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -59.752 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: 140 Temperature: 1.000000 Total energy: -639.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.313578 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -189.329 Base-Backbone interact. energy: -0.466 local terms energy: -218.163811 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -608.490017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490017 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -188.107 Base-Backbone interact. energy: 0.296 local terms energy: -206.188187 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -63.470 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -574.367213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367213 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.526 local terms energy: -171.828476 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -506.957767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.957767 (E_RNA) where: Base-Base interactions energy: -339.352 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.439 local terms energy: -167.165924 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -499.516503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.516503 (E_RNA) where: Base-Base interactions energy: -339.168 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.687 local terms energy: -159.662189 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -369.735077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735077 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -116.003 Base-Backbone interact. energy: -1.584 local terms energy: -146.495000 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -176.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.497516 (E_RNA) where: Base-Base interactions energy: -48.551 where: short stacking energy: -43.752 Base-Backbone interact. energy: -1.767 local terms energy: -126.180033 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -169.271041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.271041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.271041 (E_RNA) where: Base-Base interactions energy: -56.599 where: short stacking energy: -46.152 Base-Backbone interact. energy: 0.064 local terms energy: -112.736609 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: 4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -665.713421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.713421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.713421 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -210.306 Base-Backbone interact. energy: -0.031 local terms energy: -221.109721 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -68.798 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -661.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.521423 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -206.016 Base-Backbone interact. energy: -1.479 local terms energy: -213.915621 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -63.609 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -637.840697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.840697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.840697 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -180.734 Base-Backbone interact. energy: -0.643 local terms energy: -211.051005 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.050000 Total energy: -587.366509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366509 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -176.569 Base-Backbone interact. energy: -1.005 local terms energy: -190.088109 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -593.250827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250827 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -178.945 Base-Backbone interact. energy: -0.208 local terms energy: -177.593631 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.150000 Total energy: -489.310493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.310493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310493 (E_RNA) where: Base-Base interactions energy: -333.335 where: short stacking energy: -154.178 Base-Backbone interact. energy: 0.540 local terms energy: -156.516073 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.200000 Total energy: -446.299425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.299425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.299425 (E_RNA) where: Base-Base interactions energy: -300.163 where: short stacking energy: -134.728 Base-Backbone interact. energy: 0.163 local terms energy: -146.300028 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -387.043680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.043680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.043680 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.364 local terms energy: -159.376628 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -28.688 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -207.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.830611 (E_RNA) where: Base-Base interactions energy: -82.289 where: short stacking energy: -51.899 Base-Backbone interact. energy: 0.045 local terms energy: -125.586274 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -183.235393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.235393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.235393 (E_RNA) where: Base-Base interactions energy: -76.971 where: short stacking energy: -66.124 Base-Backbone interact. energy: -1.172 local terms energy: -105.091980 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -656.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.745816 (E_RNA) where: Base-Base interactions energy: -451.600 where: short stacking energy: -195.710 Base-Backbone interact. energy: -0.080 local terms energy: -205.065792 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 0.950000 Total energy: -658.303974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.303974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.303974 (E_RNA) where: Base-Base interactions energy: -459.362 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.202 local terms energy: -198.739874 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -631.636755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.636755 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -188.849 Base-Backbone interact. energy: 0.222 local terms energy: -213.274662 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -601.935408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935408 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.254 local terms energy: -186.729217 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -594.216947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216947 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -178.566 Base-Backbone interact. energy: -1.488 local terms energy: -194.753405 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.150000 Total energy: -437.262771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.262771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.262771 (E_RNA) where: Base-Base interactions energy: -285.109 where: short stacking energy: -129.781 Base-Backbone interact. energy: -1.695 local terms energy: -150.458942 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -501.057632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057632 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.109 local terms energy: -164.404030 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -350.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.378987 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.756 local terms energy: -140.363027 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -173.677130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.677130 (E_RNA) where: Base-Base interactions energy: -71.106 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.365 local terms energy: -102.206850 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: 3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -220.401942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.401942 (E_RNA) where: Base-Base interactions energy: -108.744 where: short stacking energy: -67.453 Base-Backbone interact. energy: 1.064 local terms energy: -112.722068 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -664.115703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.115703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.115703 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -204.205 Base-Backbone interact. energy: -0.370 local terms energy: -226.167390 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -675.084652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.084652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.084652 (E_RNA) where: Base-Base interactions energy: -450.296 where: short stacking energy: -212.066 Base-Backbone interact. energy: -0.431 local terms energy: -224.357428 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.000000 Total energy: -622.771768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.771768 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -180.897 Base-Backbone interact. energy: -0.456 local terms energy: -214.282000 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.050000 Total energy: -608.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978618 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -183.436 Base-Backbone interact. energy: 0.008 local terms energy: -206.709314 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -553.977175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.977175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977175 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.411 local terms energy: -177.704933 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -503.883332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.883332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883332 (E_RNA) where: Base-Base interactions energy: -333.481 where: short stacking energy: -145.914 Base-Backbone interact. energy: 0.650 local terms energy: -171.052294 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.200000 Total energy: -476.022924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.022924 (E_RNA) where: Base-Base interactions energy: -307.420 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.736 local terms energy: -167.866863 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -363.390340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.390340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.390340 (E_RNA) where: Base-Base interactions energy: -221.037 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.597 local terms energy: -141.755681 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -185.008656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.008656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.008656 (E_RNA) where: Base-Base interactions energy: -86.777 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.520 local terms energy: -97.711426 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -5.383 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: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -188.329084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.329084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.329084 (E_RNA) where: Base-Base interactions energy: -73.431 where: short stacking energy: -56.987 Base-Backbone interact. energy: 1.293 local terms energy: -116.191523 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -681.020982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.020982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.020982 (E_RNA) where: Base-Base interactions energy: -468.206 where: short stacking energy: -214.008 Base-Backbone interact. energy: 0.997 local terms energy: -213.812280 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -643.545449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.545449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.545449 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -195.181 Base-Backbone interact. energy: -0.158 local terms energy: -215.865838 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -631.851962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.851962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.851962 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -187.152 Base-Backbone interact. energy: -0.190 local terms energy: -212.287484 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -624.648186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.648186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.648186 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -187.474 Base-Backbone interact. energy: -1.159 local terms energy: -197.991336 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -577.804635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804635 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -166.384 Base-Backbone interact. energy: 0.555 local terms energy: -202.268958 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -480.382863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.382863 (E_RNA) where: Base-Base interactions energy: -312.584 where: short stacking energy: -136.412 Base-Backbone interact. energy: 2.113 local terms energy: -169.912082 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -496.257469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.257469 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.379 local terms energy: -163.192424 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.250000 Total energy: -361.893326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.893326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893326 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -113.956 Base-Backbone interact. energy: 2.354 local terms energy: -148.957551 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -205.173875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.173875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.173875 (E_RNA) where: Base-Base interactions energy: -82.719 where: short stacking energy: -52.859 Base-Backbone interact. energy: -1.316 local terms energy: -121.138486 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: 3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -169.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.880133 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.636 local terms energy: -102.510619 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: 8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -672.502084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.502084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.502084 (E_RNA) where: Base-Base interactions energy: -455.251 where: short stacking energy: -201.396 Base-Backbone interact. energy: -0.307 local terms energy: -216.943656 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -643.313498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.313498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.313498 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -194.553 Base-Backbone interact. energy: -0.003 local terms energy: -207.595473 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -579.010277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.010277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.010277 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -161.632 Base-Backbone interact. energy: -1.521 local terms energy: -181.500054 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -38.959 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -627.399879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.399879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.399879 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -198.076 Base-Backbone interact. energy: -0.106 local terms energy: -196.956256 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -65.046 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -536.925767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.925767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.925767 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -152.637 Base-Backbone interact. energy: 1.706 local terms energy: -179.677539 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -469.029569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.029569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.029569 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.642 local terms energy: -156.150626 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -497.025182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.025182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025182 (E_RNA) where: Base-Base interactions energy: -320.301 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.094 local terms energy: -176.630427 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.250000 Total energy: -373.436892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.436892 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -102.009 Base-Backbone interact. energy: -1.386 local terms energy: -155.590984 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -193.668286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.668286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.668286 (E_RNA) where: Base-Base interactions energy: -77.623 where: short stacking energy: -54.387 Base-Backbone interact. energy: 1.902 local terms energy: -117.947044 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -183.774977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.774977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.774977 (E_RNA) where: Base-Base interactions energy: -72.823 where: short stacking energy: -54.241 Base-Backbone interact. energy: -1.027 local terms energy: -109.924901 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -667.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.925554 (E_RNA) where: Base-Base interactions energy: -454.354 where: short stacking energy: -200.585 Base-Backbone interact. energy: -0.520 local terms energy: -213.052442 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -658.695609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.695609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.695609 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -199.080 Base-Backbone interact. energy: -1.188 local terms energy: -211.619205 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -644.312800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.312800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.312800 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -192.796 Base-Backbone interact. energy: -1.566 local terms energy: -211.124542 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.050000 Total energy: -569.064702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064702 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.483 local terms energy: -179.472309 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.503 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -565.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201940 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.525 local terms energy: -182.783060 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.150000 Total energy: -494.706745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706745 (E_RNA) where: Base-Base interactions energy: -323.748 where: short stacking energy: -159.859 Base-Backbone interact. energy: 1.166 local terms energy: -172.125311 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -477.826842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826842 (E_RNA) where: Base-Base interactions energy: -325.109 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.663 local terms energy: -152.055358 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -34.698 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -353.792701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.792701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.792701 (E_RNA) where: Base-Base interactions energy: -209.287 where: short stacking energy: -86.275 Base-Backbone interact. energy: -1.761 local terms energy: -142.744109 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -11.062 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -190.093954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.093954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093954 (E_RNA) where: Base-Base interactions energy: -75.740 where: short stacking energy: -45.183 Base-Backbone interact. energy: -1.668 local terms energy: -112.685807 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -178.928290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.928290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.928290 (E_RNA) where: Base-Base interactions energy: -59.422 where: short stacking energy: -52.857 Base-Backbone interact. energy: 0.912 local terms energy: -120.418167 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -660.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.271458 (E_RNA) where: Base-Base interactions energy: -452.085 where: short stacking energy: -202.844 Base-Backbone interact. energy: 0.309 local terms energy: -208.496045 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -657.075526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.075526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.075526 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -194.681 Base-Backbone interact. energy: -1.660 local terms energy: -215.815527 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -658.996344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.996344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.996344 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -198.298 Base-Backbone interact. energy: -0.434 local terms energy: -208.055578 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -578.042082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042082 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.653 local terms energy: -191.015832 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -558.574489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574489 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.892 local terms energy: -174.241379 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -472.708598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.708598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.708598 (E_RNA) where: Base-Base interactions energy: -319.842 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.275 local terms energy: -152.591336 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.200000 Total energy: -437.377967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.377967 (E_RNA) where: Base-Base interactions energy: -283.128 where: short stacking energy: -129.307 Base-Backbone interact. energy: 1.455 local terms energy: -155.704923 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -38.615 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -343.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.438604 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.099 local terms energy: -128.640881 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -186.782386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.782386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.782386 (E_RNA) where: Base-Base interactions energy: -55.905 where: short stacking energy: -51.606 Base-Backbone interact. energy: -0.936 local terms energy: -129.941870 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -188.587232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.587232 (E_RNA) where: Base-Base interactions energy: -91.032 where: short stacking energy: -73.254 Base-Backbone interact. energy: 3.822 local terms energy: -101.377274 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -655.065015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.065015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.065015 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -195.079 Base-Backbone interact. energy: -0.265 local terms energy: -220.120786 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -642.478045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.478045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.478045 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -196.086 Base-Backbone interact. energy: -0.095 local terms energy: -208.064737 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.000000 Total energy: -646.897196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.897196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.897196 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -189.842 Base-Backbone interact. energy: -0.205 local terms energy: -207.160343 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -584.585398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585398 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.373 local terms energy: -198.413361 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.100000 Total energy: -556.127691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127691 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.564 local terms energy: -173.344343 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.150000 Total energy: -481.314476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.314476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314476 (E_RNA) where: Base-Base interactions energy: -307.084 where: short stacking energy: -142.018 Base-Backbone interact. energy: 0.156 local terms energy: -174.386353 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -430.541823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.541823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.541823 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.754 local terms energy: -159.873639 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -335.412092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.412092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.412092 (E_RNA) where: Base-Base interactions energy: -204.145 where: short stacking energy: -96.077 Base-Backbone interact. energy: 3.753 local terms energy: -135.019723 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -247.393666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.393666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.393666 (E_RNA) where: Base-Base interactions energy: -112.795 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.226 local terms energy: -134.372520 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -183.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.070910 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -49.793 Base-Backbone interact. energy: 0.054 local terms energy: -129.325281 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -675.750612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.750612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.750612 (E_RNA) where: Base-Base interactions energy: -452.876 where: short stacking energy: -191.997 Base-Backbone interact. energy: -2.015 local terms energy: -220.860046 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 0.950000 Total energy: -655.422874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.422874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.422874 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -204.530 Base-Backbone interact. energy: -0.085 local terms energy: -209.527885 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -620.564111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.564111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.564111 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -180.119 Base-Backbone interact. energy: -2.313 local terms energy: -202.610564 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.050000 Total energy: -610.197169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197169 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -182.183 Base-Backbone interact. energy: -0.738 local terms energy: -185.007081 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -558.919142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919142 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -175.699 Base-Backbone interact. energy: -0.155 local terms energy: -175.487809 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -505.504161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.504161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.504161 (E_RNA) where: Base-Base interactions energy: -334.829 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.162 local terms energy: -170.512610 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.200000 Total energy: -431.955430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.955430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.955430 (E_RNA) where: Base-Base interactions energy: -277.914 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.155 local terms energy: -153.886704 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -34.835 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -348.610032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.610032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610032 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -101.696 Base-Backbone interact. energy: -0.594 local terms energy: -153.644551 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -191.043556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.043556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.043556 (E_RNA) where: Base-Base interactions energy: -75.579 where: short stacking energy: -55.674 Base-Backbone interact. energy: 1.564 local terms energy: -117.027648 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -250.580718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.580718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.580718 (E_RNA) where: Base-Base interactions energy: -121.690 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.622 local terms energy: -128.268636 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -666.888419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.888419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.888419 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -200.398 Base-Backbone interact. energy: -0.949 local terms energy: -212.489815 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -645.347043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.347043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.347043 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -190.126 Base-Backbone interact. energy: -0.013 local terms energy: -214.044753 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -618.523069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.523069 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -181.868 Base-Backbone interact. energy: -0.882 local terms energy: -193.150659 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -630.359838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.359838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.359838 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -189.601 Base-Backbone interact. energy: 0.181 local terms energy: -203.730634 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -535.490612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490612 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.548 local terms energy: -184.031861 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -44.614 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -479.232769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.232769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.232769 (E_RNA) where: Base-Base interactions energy: -317.890 where: short stacking energy: -136.615 Base-Backbone interact. energy: 0.648 local terms energy: -161.990975 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -430.035962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.035962 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.265 local terms energy: -157.634947 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -319.504434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.504434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.504434 (E_RNA) where: Base-Base interactions energy: -195.225 where: short stacking energy: -93.184 Base-Backbone interact. energy: 1.407 local terms energy: -125.685663 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -8.260 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -311.344290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.344290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.344290 (E_RNA) where: Base-Base interactions energy: -179.638 where: short stacking energy: -84.445 Base-Backbone interact. energy: -2.900 local terms energy: -128.805819 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -168.760992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.760992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.760992 (E_RNA) where: Base-Base interactions energy: -60.894 where: short stacking energy: -38.442 Base-Backbone interact. energy: -2.866 local terms energy: -105.000722 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: 7.082 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -674.647047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.647047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.647047 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -206.463 Base-Backbone interact. energy: -0.015 local terms energy: -218.687427 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -654.711279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.711279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.711279 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -195.308 Base-Backbone interact. energy: -1.175 local terms energy: -216.299750 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -627.321652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.321652 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -180.358 Base-Backbone interact. energy: -0.345 local terms energy: -197.763298 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -611.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.381330 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -176.677 Base-Backbone interact. energy: -1.533 local terms energy: -198.932319 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.169115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.169115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.169115 (E_RNA) where: Base-Base interactions energy: -356.955 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.406 local terms energy: -189.808079 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -510.505052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.505052 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.306 local terms energy: -162.754570 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.200000 Total energy: -431.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227359 (E_RNA) where: Base-Base interactions energy: -279.345 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.234 local terms energy: -151.648744 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -300.148366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.148366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.148366 (E_RNA) where: Base-Base interactions energy: -155.543 where: short stacking energy: -71.782 Base-Backbone interact. energy: -1.176 local terms energy: -143.429202 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -287.933197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.933197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.933197 (E_RNA) where: Base-Base interactions energy: -156.639 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.724 local terms energy: -130.570431 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -5.478 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -164.855533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.855533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.855533 (E_RNA) where: Base-Base interactions energy: -49.567 where: short stacking energy: -37.680 Base-Backbone interact. energy: 2.613 local terms energy: -117.901074 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -0.154 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -675.722667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.722667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.722667 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -200.442 Base-Backbone interact. energy: -0.334 local terms energy: -226.595179 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 0.950000 Total energy: -651.395183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.395183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.395183 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -196.485 Base-Backbone interact. energy: -0.245 local terms energy: -208.077625 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -630.447491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.447491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.447491 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -191.533 Base-Backbone interact. energy: 0.014 local terms energy: -195.814114 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -620.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.649049 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -188.562 Base-Backbone interact. energy: -0.228 local terms energy: -192.064503 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.100000 Total energy: -522.023925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.023925 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.685 local terms energy: -172.737390 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -520.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.354756 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -144.272 Base-Backbone interact. energy: -2.877 local terms energy: -187.786444 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -373.827798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.827798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.827798 (E_RNA) where: Base-Base interactions energy: -211.396 where: short stacking energy: -106.393 Base-Backbone interact. energy: -1.419 local terms energy: -161.012999 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -447.670729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.670729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.670729 (E_RNA) where: Base-Base interactions energy: -268.209 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.426 local terms energy: -179.035138 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -241.624388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.624388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.624388 (E_RNA) where: Base-Base interactions energy: -116.720 where: short stacking energy: -68.856 Base-Backbone interact. energy: 2.333 local terms energy: -127.237854 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -7.001 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -188.752082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.752082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.752082 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.371 local terms energy: -125.547741 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -675.718665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.718665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.718665 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -204.584 Base-Backbone interact. energy: 0.133 local terms energy: -235.222677 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -624.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.961615 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -165.863 Base-Backbone interact. energy: -1.858 local terms energy: -190.910241 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -638.692678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.692678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.692678 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -198.392 Base-Backbone interact. energy: -1.075 local terms energy: -204.363499 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.050000 Total energy: -628.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.399336 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -193.110 Base-Backbone interact. energy: -0.754 local terms energy: -210.929779 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.100000 Total energy: -528.391408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.391408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.391408 (E_RNA) where: Base-Base interactions energy: -360.077 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.539 local terms energy: -167.775108 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -515.974346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974346 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -150.128 Base-Backbone interact. energy: -1.522 local terms energy: -156.333697 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -367.409542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.409542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.409542 (E_RNA) where: Base-Base interactions energy: -227.424 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.467 local terms energy: -139.518820 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -439.184640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.184640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.184640 (E_RNA) where: Base-Base interactions energy: -272.482 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.340 local terms energy: -166.362236 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -179.469584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.469584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.469584 (E_RNA) where: Base-Base interactions energy: -59.885 where: short stacking energy: -52.044 Base-Backbone interact. energy: -1.012 local terms energy: -118.572958 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -179.553323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553323 (E_RNA) where: Base-Base interactions energy: -73.181 where: short stacking energy: -60.845 Base-Backbone interact. energy: 1.104 local terms energy: -107.475842 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: 8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -674.973356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.973356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.973356 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -209.135 Base-Backbone interact. energy: -0.665 local terms energy: -217.299283 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -643.158242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.158242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.158242 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.590 local terms energy: -216.737086 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -58.495 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -634.191474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.191474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.191474 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.561 local terms energy: -205.162905 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -624.929260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.929260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.929260 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -187.782 Base-Backbone interact. energy: 0.391 local terms energy: -211.277765 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -528.327975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327975 (E_RNA) where: Base-Base interactions energy: -338.150 where: short stacking energy: -176.637 Base-Backbone interact. energy: 1.060 local terms energy: -191.237756 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.150000 Total energy: -488.453740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.453740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453740 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.308 local terms energy: -164.080673 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.200000 Total energy: -436.260698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260698 (E_RNA) where: Base-Base interactions energy: -277.977 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.238 local terms energy: -158.045402 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -351.212677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.212677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.212677 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -93.774 Base-Backbone interact. energy: -1.103 local terms energy: -145.774468 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -17.204 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -188.258309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.258309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.258309 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -57.876 Base-Backbone interact. energy: -1.773 local terms energy: -121.621877 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -183.607014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.607014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.607014 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -50.177 Base-Backbone interact. energy: 0.569 local terms energy: -118.006082 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -672.600117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.600117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.600117 (E_RNA) where: Base-Base interactions energy: -460.030 where: short stacking energy: -211.061 Base-Backbone interact. energy: -0.268 local terms energy: -212.302099 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -650.435600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.435600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.435600 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -188.369 Base-Backbone interact. energy: -0.324 local terms energy: -204.676163 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -641.327866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.327866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.327866 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -199.463 Base-Backbone interact. energy: -0.575 local terms energy: -211.086657 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.050000 Total energy: -628.205563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.205563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.205563 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -189.716 Base-Backbone interact. energy: -0.142 local terms energy: -201.861963 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -513.322638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322638 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.830 local terms energy: -195.732211 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.150000 Total energy: -478.356324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.356324 (E_RNA) where: Base-Base interactions energy: -299.174 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.719 local terms energy: -178.463502 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.200000 Total energy: -424.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.424282 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -126.156 Base-Backbone interact. energy: -1.436 local terms energy: -165.521524 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -365.987544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.987544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.987544 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -103.319 Base-Backbone interact. energy: -0.596 local terms energy: -138.960363 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -192.217049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.217049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.217049 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.743 local terms energy: -118.330273 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -181.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.946461 (E_RNA) where: Base-Base interactions energy: -61.228 where: short stacking energy: -50.538 Base-Backbone interact. energy: -2.093 local terms energy: -118.624558 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -670.057507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.057507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.057507 (E_RNA) where: Base-Base interactions energy: -460.054 where: short stacking energy: -209.853 Base-Backbone interact. energy: -0.344 local terms energy: -209.658986 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -646.470108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.470108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.470108 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -185.514 Base-Backbone interact. energy: -1.735 local terms energy: -200.368073 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -651.450810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.450810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.450810 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -197.189 Base-Backbone interact. energy: -0.266 local terms energy: -220.002791 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -628.800676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.800676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.800676 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -181.013 Base-Backbone interact. energy: 0.177 local terms energy: -209.604810 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -504.950177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.950177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.950177 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.389 local terms energy: -183.182846 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -478.596909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.596909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596909 (E_RNA) where: Base-Base interactions energy: -300.653 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.119 local terms energy: -177.824001 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -427.802458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.802458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.802458 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -131.773 Base-Backbone interact. energy: 0.620 local terms energy: -164.467661 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -32.978 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -447.765213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.765213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.765213 (E_RNA) where: Base-Base interactions energy: -290.333 where: short stacking energy: -135.081 Base-Backbone interact. energy: 4.603 local terms energy: -162.035388 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -193.206700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.206700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206700 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -50.556 Base-Backbone interact. energy: 1.026 local terms energy: -128.295273 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -173.765244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.765244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.765244 (E_RNA) where: Base-Base interactions energy: -63.473 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.455 local terms energy: -109.836766 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -663.240069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.240069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.240069 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.703 local terms energy: -217.740458 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -670.073660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.073660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.073660 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -206.062 Base-Backbone interact. energy: -0.436 local terms energy: -223.655463 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -59.404 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -654.566276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.566276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.566276 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -199.008 Base-Backbone interact. energy: 1.348 local terms energy: -210.987578 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -630.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.320978 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -189.681 Base-Backbone interact. energy: -0.011 local terms energy: -200.286401 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -520.915078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915078 (E_RNA) where: Base-Base interactions energy: -341.661 where: short stacking energy: -170.932 Base-Backbone interact. energy: -1.774 local terms energy: -177.480138 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.086 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -469.519763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.519763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519763 (E_RNA) where: Base-Base interactions energy: -301.454 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.256 local terms energy: -167.810286 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -422.432269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.432269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432269 (E_RNA) where: Base-Base interactions energy: -257.844 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.895 local terms energy: -163.693538 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -419.208501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.208501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.208501 (E_RNA) where: Base-Base interactions energy: -270.118 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.121 local terms energy: -148.969888 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -197.245776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.245776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.245776 (E_RNA) where: Base-Base interactions energy: -68.943 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.350 local terms energy: -127.952495 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -172.920900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.920900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.920900 (E_RNA) where: Base-Base interactions energy: -63.489 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.428 local terms energy: -109.003706 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: 11.003 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -655.313671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.313671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.313671 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -206.171 Base-Backbone interact. energy: -1.653 local terms energy: -209.403177 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -655.154824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.154824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.154824 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -200.456 Base-Backbone interact. energy: -0.802 local terms energy: -216.405950 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -638.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.121917 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -189.944 Base-Backbone interact. energy: -0.433 local terms energy: -194.903963 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -607.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162337 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -183.350 Base-Backbone interact. energy: -1.019 local terms energy: -188.258053 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -530.231559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.231559 (E_RNA) where: Base-Base interactions energy: -347.090 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.009 local terms energy: -183.133100 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -468.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316509 (E_RNA) where: Base-Base interactions energy: -287.696 where: short stacking energy: -132.390 Base-Backbone interact. energy: -2.861 local terms energy: -177.759655 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -448.448801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448801 (E_RNA) where: Base-Base interactions energy: -283.399 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.614 local terms energy: -164.436307 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -374.522524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.522524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.522524 (E_RNA) where: Base-Base interactions energy: -211.881 where: short stacking energy: -110.219 Base-Backbone interact. energy: 0.869 local terms energy: -163.509748 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -195.089102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.089102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.089102 (E_RNA) where: Base-Base interactions energy: -75.597 where: short stacking energy: -68.964 Base-Backbone interact. energy: 0.260 local terms energy: -119.751474 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -178.112341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.112341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.112341 (E_RNA) where: Base-Base interactions energy: -65.908 where: short stacking energy: -62.780 Base-Backbone interact. energy: 0.456 local terms energy: -112.660026 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -674.029038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.029038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.029038 (E_RNA) where: Base-Base interactions energy: -451.512 where: short stacking energy: -202.114 Base-Backbone interact. energy: -0.911 local terms energy: -221.606020 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 0.950000 Total energy: -659.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.364519 (E_RNA) where: Base-Base interactions energy: -448.679 where: short stacking energy: -199.154 Base-Backbone interact. energy: -0.271 local terms energy: -210.414691 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -626.171673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.171673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.171673 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -179.808 Base-Backbone interact. energy: -0.131 local terms energy: -201.440879 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -617.340520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.340520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.340520 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -193.391 Base-Backbone interact. energy: 0.128 local terms energy: -202.405425 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -509.784301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.784301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.784301 (E_RNA) where: Base-Base interactions energy: -330.622 where: short stacking energy: -158.282 Base-Backbone interact. energy: 0.464 local terms energy: -179.626245 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -465.702567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.702567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702567 (E_RNA) where: Base-Base interactions energy: -290.282 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.682 local terms energy: -174.739246 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -34.555 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -442.251779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.251779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.251779 (E_RNA) where: Base-Base interactions energy: -287.826 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.474 local terms energy: -153.951289 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -377.518542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518542 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.466 local terms energy: -153.221596 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -18.478 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -186.808075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.808075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.808075 (E_RNA) where: Base-Base interactions energy: -61.041 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.426 local terms energy: -125.341013 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -186.839847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.839847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.839847 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -51.566 Base-Backbone interact. energy: 0.064 local terms energy: -134.506389 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -678.335916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.335916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.335916 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -214.295 Base-Backbone interact. energy: -0.131 local terms energy: -222.821662 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -662.313417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.313417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.313417 (E_RNA) where: Base-Base interactions energy: -450.476 where: short stacking energy: -199.150 Base-Backbone interact. energy: 0.616 local terms energy: -212.453523 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -635.529258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.529258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.529258 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -198.048 Base-Backbone interact. energy: -0.108 local terms energy: -213.987871 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -616.012938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.012938 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -177.815 Base-Backbone interact. energy: -0.307 local terms energy: -190.361498 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -527.292097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.292097 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.145 local terms energy: -196.992960 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -52.137 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -493.433663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433663 (E_RNA) where: Base-Base interactions energy: -316.998 where: short stacking energy: -142.094 Base-Backbone interact. energy: 0.379 local terms energy: -176.815424 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -440.745165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.745165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.745165 (E_RNA) where: Base-Base interactions energy: -269.636 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.608 local terms energy: -170.500848 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -364.593637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.593637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.593637 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -119.740 Base-Backbone interact. energy: 1.122 local terms energy: -149.386316 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -185.379784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.379784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.379784 (E_RNA) where: Base-Base interactions energy: -56.903 where: short stacking energy: -53.466 Base-Backbone interact. energy: -1.262 local terms energy: -127.214811 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -163.801039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.801039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.801039 (E_RNA) where: Base-Base interactions energy: -67.118 where: short stacking energy: -38.016 Base-Backbone interact. energy: 0.499 local terms energy: -97.181771 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: 8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -673.626577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.626577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.626577 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -202.746 Base-Backbone interact. energy: -0.065 local terms energy: -211.223973 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -663.849100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.849100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.849100 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -207.004 Base-Backbone interact. energy: -0.013 local terms energy: -219.802658 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -620.268063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.268063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.268063 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -186.174 Base-Backbone interact. energy: 2.424 local terms energy: -203.969072 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -624.142298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.142298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.142298 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -169.712 Base-Backbone interact. energy: -2.030 local terms energy: -195.260688 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -521.513038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513038 (E_RNA) where: Base-Base interactions energy: -334.426 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.170 local terms energy: -186.916818 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -518.184030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.184030 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.802 local terms energy: -189.207279 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -393.948327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.948327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.948327 (E_RNA) where: Base-Base interactions energy: -232.659 where: short stacking energy: -122.622 Base-Backbone interact. energy: -1.068 local terms energy: -160.222240 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -365.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.271416 (E_RNA) where: Base-Base interactions energy: -220.501 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.827 local terms energy: -143.943687 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -242.878715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.878715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.878715 (E_RNA) where: Base-Base interactions energy: -126.741 where: short stacking energy: -72.916 Base-Backbone interact. energy: 0.718 local terms energy: -116.855570 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -173.324368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.324368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.324368 (E_RNA) where: Base-Base interactions energy: -66.171 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.717 local terms energy: -106.436405 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: 6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -675.327999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.327999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.327999 (E_RNA) where: Base-Base interactions energy: -458.985 where: short stacking energy: -197.317 Base-Backbone interact. energy: 0.342 local terms energy: -216.684755 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -666.169088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.169088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.169088 (E_RNA) where: Base-Base interactions energy: -448.870 where: short stacking energy: -200.342 Base-Backbone interact. energy: -0.322 local terms energy: -216.976464 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -625.795901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.795901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.795901 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -180.313 Base-Backbone interact. energy: 0.824 local terms energy: -201.510958 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.050000 Total energy: -610.928988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.928988 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -184.360 Base-Backbone interact. energy: -1.878 local terms energy: -194.774853 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -529.827045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.827045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827045 (E_RNA) where: Base-Base interactions energy: -335.718 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.668 local terms energy: -193.440507 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.978 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -542.776549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776549 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -150.579 Base-Backbone interact. energy: -1.176 local terms energy: -188.183945 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -379.135244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.135244 (E_RNA) where: Base-Base interactions energy: -226.996 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.021 local terms energy: -152.117921 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -363.470675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.470675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.470675 (E_RNA) where: Base-Base interactions energy: -217.163 where: short stacking energy: -99.769 Base-Backbone interact. energy: -1.609 local terms energy: -144.699007 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -253.858568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.858568 (E_RNA) where: Base-Base interactions energy: -144.384 where: short stacking energy: -70.180 Base-Backbone interact. energy: 3.031 local terms energy: -112.506403 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: 4.003 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -175.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.631247 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -48.361 Base-Backbone interact. energy: -1.513 local terms energy: -119.226659 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: 4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -657.779627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.779627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.779627 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -202.052 Base-Backbone interact. energy: -0.110 local terms energy: -218.400969 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -58.614 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -665.652008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.652008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.652008 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -207.284 Base-Backbone interact. energy: 0.484 local terms energy: -207.312463 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -621.537931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.537931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.537931 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -182.471 Base-Backbone interact. energy: -2.043 local terms energy: -206.845454 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -54.478 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -578.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735815 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -170.693 Base-Backbone interact. energy: -1.247 local terms energy: -191.323556 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -510.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.110209 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.941 local terms energy: -179.265376 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.150000 Total energy: -515.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850715 (E_RNA) where: Base-Base interactions energy: -344.255 where: short stacking energy: -155.756 Base-Backbone interact. energy: -1.055 local terms energy: -170.540277 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -394.605590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.605590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.605590 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.822 local terms energy: -167.489223 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -366.249251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249251 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.369 local terms energy: -152.921680 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -283.018928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.018928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.018928 (E_RNA) where: Base-Base interactions energy: -157.489 where: short stacking energy: -80.880 Base-Backbone interact. energy: 1.444 local terms energy: -126.973901 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -171.185804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.185804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.185804 (E_RNA) where: Base-Base interactions energy: -61.769 where: short stacking energy: -46.535 Base-Backbone interact. energy: 0.904 local terms energy: -110.321099 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: 3.625 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -672.725861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.725861 (E_RNA) where: Base-Base interactions energy: -457.687 where: short stacking energy: -208.885 Base-Backbone interact. energy: -0.170 local terms energy: -214.868808 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -666.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.981499 (E_RNA) where: Base-Base interactions energy: -453.060 where: short stacking energy: -208.935 Base-Backbone interact. energy: -1.231 local terms energy: -212.690449 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -623.952474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.952474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.952474 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.718 local terms energy: -207.265352 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.050000 Total energy: -577.570462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570462 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.359 local terms energy: -198.783676 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.100000 Total energy: -549.334622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334622 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -158.888 Base-Backbone interact. energy: -1.966 local terms energy: -195.904767 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -521.432569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.432569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432569 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.227 local terms energy: -184.270910 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.200000 Total energy: -387.933127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.933127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.933127 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -121.633 Base-Backbone interact. energy: 0.305 local terms energy: -167.166873 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -371.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.905981 (E_RNA) where: Base-Base interactions energy: -236.086 where: short stacking energy: -108.848 Base-Backbone interact. energy: 1.285 local terms energy: -137.104530 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -251.870693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.870693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.870693 (E_RNA) where: Base-Base interactions energy: -117.212 where: short stacking energy: -88.079 Base-Backbone interact. energy: 0.868 local terms energy: -135.526671 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -168.762556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.762556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.762556 (E_RNA) where: Base-Base interactions energy: -60.857 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.199 local terms energy: -107.706802 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: 7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -677.598095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.598095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.598095 (E_RNA) where: Base-Base interactions energy: -464.550 where: short stacking energy: -202.156 Base-Backbone interact. energy: -1.175 local terms energy: -211.872543 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -622.403025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.403025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.403025 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -184.719 Base-Backbone interact. energy: -1.157 local terms energy: -204.100150 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -644.420561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.420561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.420561 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -201.889 Base-Backbone interact. energy: 0.574 local terms energy: -204.479219 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -560.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315633 (E_RNA) where: Base-Base interactions energy: -362.728 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.332 local terms energy: -197.254962 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.100000 Total energy: -555.573420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573420 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -167.317 Base-Backbone interact. energy: 0.617 local terms energy: -185.610226 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -508.193845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193845 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.139 local terms energy: -177.822963 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.200000 Total energy: -387.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605299 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.186 local terms energy: -161.386403 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -354.940032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.940032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.940032 (E_RNA) where: Base-Base interactions energy: -206.804 where: short stacking energy: -104.369 Base-Backbone interact. energy: -1.251 local terms energy: -146.885211 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -204.864002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.864002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864002 (E_RNA) where: Base-Base interactions energy: -79.954 where: short stacking energy: -62.216 Base-Backbone interact. energy: 0.595 local terms energy: -125.505361 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: 5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -179.226661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.226661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.226661 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -57.874 Base-Backbone interact. energy: -0.825 local terms energy: -113.521479 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -670.812044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.812044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.812044 (E_RNA) where: Base-Base interactions energy: -463.500 where: short stacking energy: -200.854 Base-Backbone interact. energy: -1.768 local terms energy: -205.543529 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -630.454633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.454633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.454633 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.290 local terms energy: -190.166141 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -641.865823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.865823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865823 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -200.367 Base-Backbone interact. energy: 0.188 local terms energy: -198.681777 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.050000 Total energy: -561.270102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270102 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.556 local terms energy: -196.893290 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -51.792 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -562.392157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392157 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -177.143 Base-Backbone interact. energy: -0.408 local terms energy: -180.366543 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -527.329496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329496 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -151.024 Base-Backbone interact. energy: 0.182 local terms energy: -176.894879 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -359.411523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.411523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411523 (E_RNA) where: Base-Base interactions energy: -208.141 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.443 local terms energy: -150.826761 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -341.596468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.596468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.596468 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.183 local terms energy: -144.484164 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -185.962039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.962039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.962039 (E_RNA) where: Base-Base interactions energy: -67.520 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.406 local terms energy: -118.036276 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -179.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.284497 (E_RNA) where: Base-Base interactions energy: -64.330 where: short stacking energy: -49.656 Base-Backbone interact. energy: -0.816 local terms energy: -114.138909 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -670.243017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.243017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.243017 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -212.895 Base-Backbone interact. energy: -0.235 local terms energy: -213.023291 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -628.626033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.626033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.626033 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -178.685 Base-Backbone interact. energy: -0.661 local terms energy: -204.802149 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -624.748131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.748131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.748131 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -186.975 Base-Backbone interact. energy: -0.939 local terms energy: -209.597596 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -584.009612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009612 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -181.173 Base-Backbone interact. energy: -1.198 local terms energy: -189.337997 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.100000 Total energy: -556.252727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.252727 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.279 local terms energy: -172.950854 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -54.345 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -603.223792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223792 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -187.485 Base-Backbone interact. energy: -0.014 local terms energy: -200.938370 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -55.512 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -377.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.736635 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -106.386 Base-Backbone interact. energy: -0.291 local terms energy: -153.080336 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -369.021855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.021855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.021855 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -106.901 Base-Backbone interact. energy: -1.347 local terms energy: -149.992638 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -207.036529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.036529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.036529 (E_RNA) where: Base-Base interactions energy: -92.092 where: short stacking energy: -88.777 Base-Backbone interact. energy: 1.185 local terms energy: -116.128815 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -8.709 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -184.551721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.551721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.551721 (E_RNA) where: Base-Base interactions energy: -61.533 where: short stacking energy: -41.837 Base-Backbone interact. energy: -0.812 local terms energy: -122.206978 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -665.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.095665 (E_RNA) where: Base-Base interactions energy: -451.460 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.454 local terms energy: -213.180978 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -57.663 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -641.029909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.029909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.029909 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -182.191 Base-Backbone interact. energy: -0.692 local terms energy: -210.493678 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -602.026949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026949 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -183.162 Base-Backbone interact. energy: -1.909 local terms energy: -203.979107 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -635.642706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642706 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -206.891 Base-Backbone interact. energy: -0.004 local terms energy: -195.812318 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.100000 Total energy: -545.946337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.946337 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -169.632 Base-Backbone interact. energy: 1.436 local terms energy: -182.955898 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.388 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -593.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393149 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -174.693 Base-Backbone interact. energy: 0.003 local terms energy: -199.456068 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -379.949723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949723 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -127.797 Base-Backbone interact. energy: -1.225 local terms energy: -144.169382 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -362.320429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.320429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.320429 (E_RNA) where: Base-Base interactions energy: -202.720 where: short stacking energy: -107.451 Base-Backbone interact. energy: -0.491 local terms energy: -159.108915 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -218.457654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.457654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.457654 (E_RNA) where: Base-Base interactions energy: -114.851 where: short stacking energy: -65.090 Base-Backbone interact. energy: 0.279 local terms energy: -103.885608 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -160.672141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.672141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.672141 (E_RNA) where: Base-Base interactions energy: -74.492 where: short stacking energy: -56.023 Base-Backbone interact. energy: 0.602 local terms energy: -86.781588 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -665.973188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.973188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.973188 (E_RNA) where: Base-Base interactions energy: -454.408 where: short stacking energy: -200.434 Base-Backbone interact. energy: -2.131 local terms energy: -209.433710 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -645.413419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.413419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.413419 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.996 local terms energy: -200.201161 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -607.979275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.979275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979275 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -180.813 Base-Backbone interact. energy: -0.534 local terms energy: -205.527673 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -54.137 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -632.266063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.266063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.266063 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -190.436 Base-Backbone interact. energy: -0.015 local terms energy: -210.607371 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -566.529341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529341 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.053 local terms energy: -189.965053 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -576.950847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950847 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.621 local terms energy: -199.603078 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -401.852853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.852853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852853 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -116.259 Base-Backbone interact. energy: -0.568 local terms energy: -160.186935 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -352.321565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.321565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.321565 (E_RNA) where: Base-Base interactions energy: -213.585 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.396 local terms energy: -138.340000 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -231.416757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.416757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.416757 (E_RNA) where: Base-Base interactions energy: -106.327 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.499 local terms energy: -124.590289 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -163.416753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.416753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.416753 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.507 local terms energy: -102.064069 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -658.587662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.587662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.587662 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -198.160 Base-Backbone interact. energy: -1.475 local terms energy: -210.835746 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -55.227 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -643.060937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.060937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.060937 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -192.881 Base-Backbone interact. energy: -0.567 local terms energy: -210.672976 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -661.206168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.206168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.206168 (E_RNA) where: Base-Base interactions energy: -450.706 where: short stacking energy: -210.752 Base-Backbone interact. energy: -0.203 local terms energy: -210.297009 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -562.618015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.618015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618015 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -166.310 Base-Backbone interact. energy: 0.279 local terms energy: -180.951944 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -607.245612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245612 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.639 local terms energy: -195.261497 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -549.839959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839959 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.768 local terms energy: -184.339197 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -399.699749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.699749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.699749 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -105.324 Base-Backbone interact. energy: -2.425 local terms energy: -160.115479 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -338.513497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.513497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.513497 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.482 local terms energy: -140.403800 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -196.130143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.130143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.130143 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.338 local terms energy: -125.214893 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -186.965530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.965530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.965530 (E_RNA) where: Base-Base interactions energy: -75.390 where: short stacking energy: -46.500 Base-Backbone interact. energy: 0.850 local terms energy: -112.424951 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -666.586936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.586936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.586936 (E_RNA) where: Base-Base interactions energy: -461.353 where: short stacking energy: -197.974 Base-Backbone interact. energy: -0.223 local terms energy: -205.011297 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -657.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.208042 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -200.179 Base-Backbone interact. energy: -0.135 local terms energy: -218.110881 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -613.516140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.516140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516140 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -187.567 Base-Backbone interact. energy: -0.791 local terms energy: -189.141918 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -619.143573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.143573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.143573 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -186.007 Base-Backbone interact. energy: -0.068 local terms energy: -203.006644 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -561.137122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137122 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.244 local terms energy: -189.605264 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -555.692890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692890 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -159.757 Base-Backbone interact. energy: -1.160 local terms energy: -190.243645 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -393.072390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072390 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.901 local terms energy: -142.481618 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -367.283701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.283701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.283701 (E_RNA) where: Base-Base interactions energy: -221.602 where: short stacking energy: -102.419 Base-Backbone interact. energy: 0.110 local terms energy: -145.791634 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -195.026855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.026855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.026855 (E_RNA) where: Base-Base interactions energy: -96.485 where: short stacking energy: -61.460 Base-Backbone interact. energy: -2.246 local terms energy: -96.296421 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -200.395218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.395218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.395218 (E_RNA) where: Base-Base interactions energy: -71.610 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.358 local terms energy: -128.427707 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -667.882533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.882533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882533 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -199.632 Base-Backbone interact. energy: -0.292 local terms energy: -215.576094 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -57.759 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: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -655.796487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.796487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.796487 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -192.077 Base-Backbone interact. energy: -0.295 local terms energy: -209.453089 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -625.753753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.753753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.753753 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -196.473 Base-Backbone interact. energy: 0.059 local terms energy: -197.721827 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -59.947 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -592.178044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178044 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.657 local terms energy: -195.252262 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -52.765 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -552.395754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395754 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.993 local terms energy: -177.309907 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -551.225632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225632 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -162.648 Base-Backbone interact. energy: 1.130 local terms energy: -173.011080 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -37.345 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -388.315917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.315917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.315917 (E_RNA) where: Base-Base interactions energy: -237.569 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.507 local terms energy: -150.239397 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -380.848218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.848218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.848218 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.526 local terms energy: -151.101067 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -196.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.379549 (E_RNA) where: Base-Base interactions energy: -83.910 where: short stacking energy: -57.485 Base-Backbone interact. energy: 0.593 local terms energy: -113.061932 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -165.849743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.849743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.849743 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -51.217 Base-Backbone interact. energy: 2.000 local terms energy: -103.493691 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -666.748785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.748785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.748785 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -207.197 Base-Backbone interact. energy: -0.148 local terms energy: -215.507147 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -668.421446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.421446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.421446 (E_RNA) where: Base-Base interactions energy: -459.382 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.251 local terms energy: -208.789033 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.000000 Total energy: -626.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.939413 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -203.474 Base-Backbone interact. energy: -0.281 local terms energy: -199.171626 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.050000 Total energy: -582.493883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.493883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493883 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.964 local terms energy: -195.556171 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -51.917 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -589.988275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.988275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988275 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.211 local terms energy: -200.468663 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -537.511149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511149 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.188 local terms energy: -185.473803 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -391.181743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181743 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -129.573 Base-Backbone interact. energy: 0.863 local terms energy: -160.800921 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -368.312810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.312810 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -112.605 Base-Backbone interact. energy: 0.502 local terms energy: -154.353616 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -190.621987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.621987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.621987 (E_RNA) where: Base-Base interactions energy: -62.244 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.586 local terms energy: -127.791576 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: 3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -177.643765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.643765 (E_RNA) where: Base-Base interactions energy: -58.531 where: short stacking energy: -49.430 Base-Backbone interact. energy: 0.056 local terms energy: -119.169018 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -671.609059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.609059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.609059 (E_RNA) where: Base-Base interactions energy: -449.924 where: short stacking energy: -201.014 Base-Backbone interact. energy: -0.008 local terms energy: -221.677233 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -645.917356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.917356 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -199.934 Base-Backbone interact. energy: -0.062 local terms energy: -196.794434 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -635.512169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.512169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.512169 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -195.666 Base-Backbone interact. energy: 0.534 local terms energy: -198.682487 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -576.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445585 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.475 local terms energy: -195.326475 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -563.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647425 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.183 local terms energy: -190.196692 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -51.111 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -563.592814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592814 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.222 local terms energy: -185.941485 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -378.731179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731179 (E_RNA) where: Base-Base interactions energy: -213.286 where: short stacking energy: -96.443 Base-Backbone interact. energy: 0.875 local terms energy: -166.320791 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -356.971384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.971384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.971384 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.941 local terms energy: -150.170391 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -210.855751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855751 (E_RNA) where: Base-Base interactions energy: -90.153 where: short stacking energy: -59.930 Base-Backbone interact. energy: -0.480 local terms energy: -120.223129 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -166.839242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.839242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.839242 (E_RNA) where: Base-Base interactions energy: -67.601 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.318 local terms energy: -98.920625 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -675.791266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.791266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.791266 (E_RNA) where: Base-Base interactions energy: -455.682 where: short stacking energy: -206.547 Base-Backbone interact. energy: -0.702 local terms energy: -219.407696 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -645.513439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.513439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.513439 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -203.019 Base-Backbone interact. energy: -0.105 local terms energy: -207.477978 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -625.155161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.155161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155161 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -198.515 Base-Backbone interact. energy: -0.088 local terms energy: -204.713932 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.050000 Total energy: -576.269109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269109 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.307 local terms energy: -196.645679 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -564.079047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079047 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.628 local terms energy: -190.900665 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -532.699375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.699375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699375 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -155.852 Base-Backbone interact. energy: 1.157 local terms energy: -181.836898 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -404.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.432588 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.128 local terms energy: -131.531501 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -384.871073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.871073 (E_RNA) where: Base-Base interactions energy: -242.187 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.669 local terms energy: -142.014337 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -176.593477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.593477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.593477 (E_RNA) where: Base-Base interactions energy: -80.024 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.085 local terms energy: -96.483591 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -244.666832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.666832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.666832 (E_RNA) where: Base-Base interactions energy: -126.596 where: short stacking energy: -76.479 Base-Backbone interact. energy: 0.559 local terms energy: -118.629405 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -669.020881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.020881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.020881 (E_RNA) where: Base-Base interactions energy: -451.335 where: short stacking energy: -196.604 Base-Backbone interact. energy: -0.298 local terms energy: -217.388051 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -654.873007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.873007 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -205.063 Base-Backbone interact. energy: -0.398 local terms energy: -210.629406 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -53.114 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -630.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.953213 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -204.233 Base-Backbone interact. energy: -0.013 local terms energy: -200.106087 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -578.957055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957055 (E_RNA) where: Base-Base interactions energy: -378.904 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.331 local terms energy: -199.722607 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -564.335685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335685 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.321 local terms energy: -185.811626 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -545.016786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016786 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.372 local terms energy: -180.007106 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -391.375411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.375411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.375411 (E_RNA) where: Base-Base interactions energy: -236.607 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.661 local terms energy: -154.107298 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -366.830945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.830945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.830945 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.796 local terms energy: -154.329835 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -260.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.955535 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -66.898 Base-Backbone interact. energy: -1.579 local terms energy: -113.314156 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -184.086264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.086264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.086264 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -47.904 Base-Backbone interact. energy: -1.229 local terms energy: -124.242337 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -677.026127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.026127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.026127 (E_RNA) where: Base-Base interactions energy: -457.445 where: short stacking energy: -211.066 Base-Backbone interact. energy: -0.182 local terms energy: -219.398440 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -64.276 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -661.878978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.878978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.878978 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -205.744 Base-Backbone interact. energy: -1.464 local terms energy: -220.408613 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -617.418196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.418196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.418196 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -180.396 Base-Backbone interact. energy: -0.450 local terms energy: -199.110458 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.050000 Total energy: -564.542771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542771 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -171.060 Base-Backbone interact. energy: -1.582 local terms energy: -198.036068 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -551.311369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311369 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.294 local terms energy: -184.831667 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -52.766 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -584.820122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820122 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -166.974 Base-Backbone interact. energy: 0.646 local terms energy: -182.523355 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -374.657281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.657281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657281 (E_RNA) where: Base-Base interactions energy: -227.826 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.466 local terms energy: -146.365070 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -357.134215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.134215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.134215 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.061 local terms energy: -127.878214 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -286.572828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.572828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.572828 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -71.233 Base-Backbone interact. energy: -1.335 local terms energy: -128.255850 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -163.766380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.766380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.766380 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -30.827 Base-Backbone interact. energy: 0.465 local terms energy: -102.242026 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -663.776974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.776974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.776974 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -205.039 Base-Backbone interact. energy: -1.470 local terms energy: -211.675646 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -61.512 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -651.358580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.358580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.358580 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -201.578 Base-Backbone interact. energy: -0.040 local terms energy: -219.045057 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -635.881693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.881693 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -201.092 Base-Backbone interact. energy: -0.136 local terms energy: -201.525556 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -563.056722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.056722 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -173.272 Base-Backbone interact. energy: 0.368 local terms energy: -185.733803 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.100000 Total energy: -608.192080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.192080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192080 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -182.170 Base-Backbone interact. energy: -0.204 local terms energy: -199.160284 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -552.228319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228319 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.701 local terms energy: -185.136874 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -397.601215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.601215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.601215 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -120.101 Base-Backbone interact. energy: 0.105 local terms energy: -148.847815 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -361.009076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.009076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.009076 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -91.739 Base-Backbone interact. energy: -1.413 local terms energy: -142.721536 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -268.381548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.381548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.381548 (E_RNA) where: Base-Base interactions energy: -142.600 where: short stacking energy: -73.989 Base-Backbone interact. energy: -1.110 local terms energy: -124.671950 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -178.892672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.892672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892672 (E_RNA) where: Base-Base interactions energy: -69.343 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.319 local terms energy: -109.231201 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -667.302389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.302389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.302389 (E_RNA) where: Base-Base interactions energy: -460.480 where: short stacking energy: -217.203 Base-Backbone interact. energy: -0.615 local terms energy: -206.208001 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -60.062 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -646.348800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.348800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.348800 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -212.202 Base-Backbone interact. energy: -0.654 local terms energy: -210.526760 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -641.177760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.177760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.177760 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -204.758 Base-Backbone interact. energy: -0.821 local terms energy: -205.129124 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.050000 Total energy: -610.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.945746 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -177.171 Base-Backbone interact. energy: 0.036 local terms energy: -200.493701 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.100000 Total energy: -559.585524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585524 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.905 local terms energy: -180.494767 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -522.046183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046183 (E_RNA) where: Base-Base interactions energy: -345.151 where: short stacking energy: -154.667 Base-Backbone interact. energy: -2.059 local terms energy: -174.836467 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.200000 Total energy: -420.481849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.481849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.481849 (E_RNA) where: Base-Base interactions energy: -261.420 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.330 local terms energy: -158.731741 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -344.409591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.409591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.409591 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.629 local terms energy: -132.012082 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -267.293578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.293578 (E_RNA) where: Base-Base interactions energy: -149.590 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.703 local terms energy: -117.000643 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -199.256848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.256848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.256848 (E_RNA) where: Base-Base interactions energy: -83.390 where: short stacking energy: -73.556 Base-Backbone interact. energy: 0.734 local terms energy: -116.601064 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -665.549536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.549536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.549536 (E_RNA) where: Base-Base interactions energy: -455.128 where: short stacking energy: -203.352 Base-Backbone interact. energy: -0.392 local terms energy: -210.029690 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -652.129742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.129742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.129742 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -200.457 Base-Backbone interact. energy: -0.117 local terms energy: -216.611923 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -626.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.783798 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -182.475 Base-Backbone interact. energy: -1.556 local terms energy: -207.596721 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -611.951446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.951446 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.159 local terms energy: -213.304310 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -551.876150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876150 (E_RNA) where: Base-Base interactions energy: -374.594 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.338 local terms energy: -176.944217 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -465.142716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.142716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142716 (E_RNA) where: Base-Base interactions energy: -300.021 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.564 local terms energy: -164.557693 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -441.976370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.976370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.976370 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -122.683 Base-Backbone interact. energy: -1.135 local terms energy: -161.013936 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -373.075618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.075618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.075618 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -111.911 Base-Backbone interact. energy: -1.146 local terms energy: -146.810979 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -289.233507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.233507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.233507 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.532 local terms energy: -135.706351 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -171.416606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.416606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.416606 (E_RNA) where: Base-Base interactions energy: -52.556 where: short stacking energy: -43.226 Base-Backbone interact. energy: 2.972 local terms energy: -121.833171 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: 12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -669.129436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.129436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.129436 (E_RNA) where: Base-Base interactions energy: -452.595 where: short stacking energy: -210.226 Base-Backbone interact. energy: -0.322 local terms energy: -216.212623 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -632.875326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.875326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.875326 (E_RNA) where: Base-Base interactions energy: -431.483 where: short stacking energy: -169.450 Base-Backbone interact. energy: -1.316 local terms energy: -200.075909 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -638.230732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230732 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.199 local terms energy: -211.534005 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -597.314033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314033 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -171.349 Base-Backbone interact. energy: -2.144 local terms energy: -188.448706 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.100000 Total energy: -561.058453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058453 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.593 local terms energy: -178.889917 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -480.194213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.194213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.194213 (E_RNA) where: Base-Base interactions energy: -304.878 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.466 local terms energy: -174.849703 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.200000 Total energy: -436.073158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.073158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.073158 (E_RNA) where: Base-Base interactions energy: -275.464 where: short stacking energy: -119.810 Base-Backbone interact. energy: 2.546 local terms energy: -163.155216 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -377.823840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.823840 (E_RNA) where: Base-Base interactions energy: -226.978 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.284 local terms energy: -150.560986 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -234.826442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.826442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.826442 (E_RNA) where: Base-Base interactions energy: -117.120 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.560 local terms energy: -117.145888 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -174.801476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.801476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.801476 (E_RNA) where: Base-Base interactions energy: -57.784 where: short stacking energy: -50.492 Base-Backbone interact. energy: 2.885 local terms energy: -119.901970 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -666.822883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.822883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.822883 (E_RNA) where: Base-Base interactions energy: -459.885 where: short stacking energy: -198.508 Base-Backbone interact. energy: -0.500 local terms energy: -206.437863 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 0.950000 Total energy: -644.814592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.814592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.814592 (E_RNA) where: Base-Base interactions energy: -447.197 where: short stacking energy: -208.334 Base-Backbone interact. energy: -0.637 local terms energy: -196.980617 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -59.227 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: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -640.394354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.394354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.394354 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -192.183 Base-Backbone interact. energy: 0.144 local terms energy: -208.457800 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -582.752578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752578 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.050 local terms energy: -202.297680 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.100000 Total energy: -544.812611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812611 (E_RNA) where: Base-Base interactions energy: -353.176 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.205 local terms energy: -191.431890 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -460.943649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.943649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.943649 (E_RNA) where: Base-Base interactions energy: -285.863 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.198 local terms energy: -174.883196 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -422.211379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.211379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.211379 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -114.455 Base-Backbone interact. energy: 0.079 local terms energy: -142.204014 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -371.207129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.207129 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -108.489 Base-Backbone interact. energy: -1.057 local terms energy: -150.728388 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -248.304894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.304894 (E_RNA) where: Base-Base interactions energy: -117.690 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.094 local terms energy: -130.520371 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -184.988027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.988027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.988027 (E_RNA) where: Base-Base interactions energy: -80.399 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.578 local terms energy: -104.011049 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -652.016790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.016790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.016790 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -191.322 Base-Backbone interact. energy: -0.047 local terms energy: -204.098001 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -642.671214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.671214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.671214 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -198.333 Base-Backbone interact. energy: -0.019 local terms energy: -217.009834 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -640.224304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.224304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.224304 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -195.375 Base-Backbone interact. energy: -0.214 local terms energy: -208.373722 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -62.314 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -588.220033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220033 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -159.329 Base-Backbone interact. energy: 0.057 local terms energy: -190.483371 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -550.973787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973787 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -168.384 Base-Backbone interact. energy: 1.959 local terms energy: -202.062231 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -478.722268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.722268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722268 (E_RNA) where: Base-Base interactions energy: -301.247 where: short stacking energy: -145.857 Base-Backbone interact. energy: 0.843 local terms energy: -178.317883 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -426.039628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.039628 (E_RNA) where: Base-Base interactions energy: -267.712 where: short stacking energy: -128.190 Base-Backbone interact. energy: -1.096 local terms energy: -157.231031 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -382.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.012571 (E_RNA) where: Base-Base interactions energy: -244.495 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.590 local terms energy: -136.927402 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -21.534 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: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -208.405072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.405072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.405072 (E_RNA) where: Base-Base interactions energy: -101.819 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.238 local terms energy: -106.348028 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -172.993392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.993392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.993392 (E_RNA) where: Base-Base interactions energy: -83.405 where: short stacking energy: -51.870 Base-Backbone interact. energy: 4.456 local terms energy: -94.043659 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: 8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -656.663147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.663147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.663147 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -198.081 Base-Backbone interact. energy: -0.905 local terms energy: -214.324533 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -631.770723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.770723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.770723 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.360 local terms energy: -200.994258 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -648.346874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.346874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.346874 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -200.012 Base-Backbone interact. energy: -0.161 local terms energy: -216.222049 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -62.564 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -595.297667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297667 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -185.224 Base-Backbone interact. energy: 0.020 local terms energy: -203.723894 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -52.080 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: 184 Temperature: 1.100000 Total energy: -525.236810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.236810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.236810 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -153.886 Base-Backbone interact. energy: 0.324 local terms energy: -181.237738 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.150000 Total energy: -482.408752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.408752 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -133.769 Base-Backbone interact. energy: -1.375 local terms energy: -173.111354 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -408.554958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.554958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.554958 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -110.257 Base-Backbone interact. energy: -1.542 local terms energy: -169.321949 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -33.406 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -364.182973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.182973 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -110.209 Base-Backbone interact. energy: -1.594 local terms energy: -137.576616 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -188.159103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.159103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.159103 (E_RNA) where: Base-Base interactions energy: -72.962 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.406 local terms energy: -114.791061 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -175.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.564849 (E_RNA) where: Base-Base interactions energy: -60.557 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.543 local terms energy: -114.464844 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: 0.404 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -651.427184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.427184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.427184 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -196.679 Base-Backbone interact. energy: -0.037 local terms energy: -209.497502 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -661.010417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.010417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.010417 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -201.396 Base-Backbone interact. energy: -0.135 local terms energy: -214.029575 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -644.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.155406 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -193.235 Base-Backbone interact. energy: -0.671 local terms energy: -203.072478 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.050000 Total energy: -611.204925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204925 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -187.407 Base-Backbone interact. energy: -0.292 local terms energy: -203.962690 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -554.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154750 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -163.798 Base-Backbone interact. energy: -1.213 local terms energy: -178.204504 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -452.583128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.583128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.583128 (E_RNA) where: Base-Base interactions energy: -283.592 where: short stacking energy: -149.773 Base-Backbone interact. energy: -3.038 local terms energy: -165.953285 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.200000 Total energy: -459.527791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.527791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.527791 (E_RNA) where: Base-Base interactions energy: -304.062 where: short stacking energy: -114.708 Base-Backbone interact. energy: -1.595 local terms energy: -153.871207 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -365.454709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.454709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.454709 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -104.461 Base-Backbone interact. energy: -1.234 local terms energy: -146.220286 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -188.353570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.353570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.353570 (E_RNA) where: Base-Base interactions energy: -89.779 where: short stacking energy: -63.692 Base-Backbone interact. energy: -1.770 local terms energy: -96.804119 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 5.698 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -173.250235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.250235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.250235 (E_RNA) where: Base-Base interactions energy: -49.619 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.186 local terms energy: -123.444852 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: 4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -662.012901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.012901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.012901 (E_RNA) where: Base-Base interactions energy: -453.695 where: short stacking energy: -199.330 Base-Backbone interact. energy: 0.321 local terms energy: -208.638619 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -57.799 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -636.414661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.414661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.414661 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -185.360 Base-Backbone interact. energy: -0.788 local terms energy: -205.097999 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -598.856982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856982 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -173.576 Base-Backbone interact. energy: -1.127 local terms energy: -194.668349 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -612.180381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180381 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.623 local terms energy: -202.109046 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.100000 Total energy: -533.084404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084404 (E_RNA) where: Base-Base interactions energy: -342.144 where: short stacking energy: -156.880 Base-Backbone interact. energy: -1.094 local terms energy: -189.846860 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -448.954849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.954849 (E_RNA) where: Base-Base interactions energy: -277.993 where: short stacking energy: -133.100 Base-Backbone interact. energy: -1.736 local terms energy: -169.225759 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.200000 Total energy: -434.760110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.760110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.760110 (E_RNA) where: Base-Base interactions energy: -271.726 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.536 local terms energy: -162.497378 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -455.355296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355296 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.197 local terms energy: -157.105920 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -185.271935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.271935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.271935 (E_RNA) where: Base-Base interactions energy: -66.167 where: short stacking energy: -55.445 Base-Backbone interact. energy: -1.379 local terms energy: -117.725513 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: 2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -178.920008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.920008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.920008 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.440 local terms energy: -109.010239 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: 1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -659.984848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.984848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.984848 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -207.500 Base-Backbone interact. energy: -0.201 local terms energy: -220.804946 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 0.950000 Total energy: -640.899023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.899023 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -185.031 Base-Backbone interact. energy: 0.156 local terms energy: -213.100874 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -644.480299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.480299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.480299 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -199.963 Base-Backbone interact. energy: -0.353 local terms energy: -205.038737 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -614.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306440 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.346 local terms energy: -191.868374 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.100000 Total energy: -553.706939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706939 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.355 local terms energy: -179.112263 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.150000 Total energy: -456.950999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.950999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.950999 (E_RNA) where: Base-Base interactions energy: -287.887 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.579 local terms energy: -168.484813 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -418.107240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.107240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107240 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -131.067 Base-Backbone interact. energy: 2.585 local terms energy: -162.666526 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -35.039 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -417.146298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.146298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.146298 (E_RNA) where: Base-Base interactions energy: -263.917 where: short stacking energy: -128.490 Base-Backbone interact. energy: 0.087 local terms energy: -153.316187 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -200.951539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.951539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.951539 (E_RNA) where: Base-Base interactions energy: -83.427 where: short stacking energy: -73.160 Base-Backbone interact. energy: 0.104 local terms energy: -117.628976 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -174.674793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.674793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.674793 (E_RNA) where: Base-Base interactions energy: -76.788 where: short stacking energy: -64.572 Base-Backbone interact. energy: -0.087 local terms energy: -97.799992 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -654.164974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.164974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.164974 (E_RNA) where: Base-Base interactions energy: -451.137 where: short stacking energy: -200.548 Base-Backbone interact. energy: 0.189 local terms energy: -203.216328 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 0.950000 Total energy: -646.070862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.070862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.070862 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -209.190 Base-Backbone interact. energy: -0.257 local terms energy: -206.847235 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -657.134007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.134007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.134007 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -198.879 Base-Backbone interact. energy: -0.089 local terms energy: -217.773473 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -592.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796749 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.797 local terms energy: -178.970187 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -575.205756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205756 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.146 local terms energy: -188.574836 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -462.565266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.565266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.565266 (E_RNA) where: Base-Base interactions energy: -300.801 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.661 local terms energy: -161.104196 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -418.070236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.070236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070236 (E_RNA) where: Base-Base interactions energy: -275.830 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.374 local terms energy: -141.866431 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -421.711011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.711011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.711011 (E_RNA) where: Base-Base interactions energy: -277.983 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.835 local terms energy: -142.892808 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -184.175759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.175759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.175759 (E_RNA) where: Base-Base interactions energy: -66.039 where: short stacking energy: -55.522 Base-Backbone interact. energy: -2.043 local terms energy: -116.094584 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -168.245121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.245121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.245121 (E_RNA) where: Base-Base interactions energy: -53.486 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.680 local terms energy: -114.078709 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -658.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.320210 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -197.256 Base-Backbone interact. energy: 0.092 local terms energy: -210.505533 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -660.379894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.379894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.379894 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -195.798 Base-Backbone interact. energy: -0.077 local terms energy: -218.742125 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -625.110246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.110246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.110246 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -198.544 Base-Backbone interact. energy: -0.281 local terms energy: -203.063591 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -586.809679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809679 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -157.258 Base-Backbone interact. energy: -1.066 local terms energy: -181.832171 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.100000 Total energy: -573.868869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.868869 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -169.704 Base-Backbone interact. energy: 0.678 local terms energy: -193.123036 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -437.982709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.982709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.982709 (E_RNA) where: Base-Base interactions energy: -292.015 where: short stacking energy: -131.423 Base-Backbone interact. energy: -1.653 local terms energy: -144.314764 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -30.345 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -458.457780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457780 (E_RNA) where: Base-Base interactions energy: -306.311 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.210 local terms energy: -151.937485 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -387.614011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.614011 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.484 local terms energy: -156.559388 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -207.745759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.745759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.745759 (E_RNA) where: Base-Base interactions energy: -92.450 where: short stacking energy: -67.813 Base-Backbone interact. energy: -0.499 local terms energy: -114.797395 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -173.606488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.606488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.606488 (E_RNA) where: Base-Base interactions energy: -52.170 where: short stacking energy: -45.612 Base-Backbone interact. energy: -0.912 local terms energy: -120.524227 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -652.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.369400 (E_RNA) where: Base-Base interactions energy: -452.819 where: short stacking energy: -205.382 Base-Backbone interact. energy: -1.080 local terms energy: -198.470286 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -65.506 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 0.950000 Total energy: -658.277373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.277373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.277373 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -207.177 Base-Backbone interact. energy: -1.378 local terms energy: -213.619439 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -622.043078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.043078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.043078 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.345 local terms energy: -186.080922 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -619.958275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.958275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.958275 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -186.477 Base-Backbone interact. energy: -0.646 local terms energy: -199.615141 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.100000 Total energy: -574.156739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.156739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156739 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -177.996 Base-Backbone interact. energy: -1.541 local terms energy: -189.959480 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -421.242692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.242692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.242692 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.494 local terms energy: -149.884418 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -420.503087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.503087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.503087 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.085 local terms energy: -162.244166 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -417.832301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.832301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.832301 (E_RNA) where: Base-Base interactions energy: -262.317 where: short stacking energy: -116.280 Base-Backbone interact. energy: -1.298 local terms energy: -154.216469 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -180.429364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.429364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.429364 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.377 local terms energy: -110.737104 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -175.275043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.275043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.275043 (E_RNA) where: Base-Base interactions energy: -67.347 where: short stacking energy: -52.572 Base-Backbone interact. energy: -1.307 local terms energy: -106.621234 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -654.732722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.732722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.732722 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -205.098 Base-Backbone interact. energy: -0.455 local terms energy: -208.531479 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -65.974 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -649.091044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.091044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.091044 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -185.188 Base-Backbone interact. energy: -0.886 local terms energy: -199.639712 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -619.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.538025 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -175.264 Base-Backbone interact. energy: -1.017 local terms energy: -194.366799 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.050000 Total energy: -606.283687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.283687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283687 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -185.419 Base-Backbone interact. energy: -0.205 local terms energy: -191.028070 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -568.953516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.953516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953516 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.328 local terms energy: -185.974848 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.150000 Total energy: -447.062220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.062220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.062220 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -132.382 Base-Backbone interact. energy: 1.926 local terms energy: -157.311263 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -393.386996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.386996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.386996 (E_RNA) where: Base-Base interactions energy: -240.789 where: short stacking energy: -106.617 Base-Backbone interact. energy: -0.246 local terms energy: -152.352309 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -431.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.533500 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -117.869 Base-Backbone interact. energy: -1.093 local terms energy: -164.489445 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -172.061591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.061591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.061591 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.918 local terms energy: -101.159831 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -210.702927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.702927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.702927 (E_RNA) where: Base-Base interactions energy: -95.176 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.697 local terms energy: -114.830205 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -663.485637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.485637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.485637 (E_RNA) where: Base-Base interactions energy: -451.670 where: short stacking energy: -197.276 Base-Backbone interact. energy: -1.508 local terms energy: -210.306720 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -659.321358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.321358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.321358 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -206.901 Base-Backbone interact. energy: -0.056 local terms energy: -214.957908 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -612.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938510 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -177.259 Base-Backbone interact. energy: -0.587 local terms energy: -192.730464 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -53.563 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -604.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403092 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -178.611 Base-Backbone interact. energy: -0.634 local terms energy: -184.705437 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -553.164208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.164208 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.281 local terms energy: -197.323042 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.150000 Total energy: -455.161352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.161352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161352 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -127.284 Base-Backbone interact. energy: 1.019 local terms energy: -169.205230 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -421.646545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.646545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.646545 (E_RNA) where: Base-Base interactions energy: -267.442 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.480 local terms energy: -153.724426 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -30.416 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -391.860664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.860664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.860664 (E_RNA) where: Base-Base interactions energy: -225.964 where: short stacking energy: -110.125 Base-Backbone interact. energy: 2.090 local terms energy: -167.986357 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -232.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.903523 (E_RNA) where: Base-Base interactions energy: -107.450 where: short stacking energy: -53.464 Base-Backbone interact. energy: 2.737 local terms energy: -128.190486 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -199.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.909411 (E_RNA) where: Base-Base interactions energy: -91.652 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.396 local terms energy: -107.861438 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: 9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -668.544282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.544282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.544282 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -199.669 Base-Backbone interact. energy: -1.966 local terms energy: -218.868596 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -641.847047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.847047 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -196.589 Base-Backbone interact. energy: -0.154 local terms energy: -215.946499 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -601.483849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483849 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -189.819 Base-Backbone interact. energy: -0.084 local terms energy: -191.114828 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.001525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001525 (E_RNA) where: Base-Base interactions energy: -403.272 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.626 local terms energy: -181.103564 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -565.984452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984452 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -155.944 Base-Backbone interact. energy: 0.116 local terms energy: -201.380760 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.150000 Total energy: -453.123578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.123578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.123578 (E_RNA) where: Base-Base interactions energy: -279.225 where: short stacking energy: -129.976 Base-Backbone interact. energy: 1.795 local terms energy: -175.693836 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -435.008868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.008868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.008868 (E_RNA) where: Base-Base interactions energy: -275.061 where: short stacking energy: -133.724 Base-Backbone interact. energy: -1.923 local terms energy: -158.025295 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -404.269662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.269662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.269662 (E_RNA) where: Base-Base interactions energy: -229.073 where: short stacking energy: -115.697 Base-Backbone interact. energy: 0.950 local terms energy: -176.146432 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -233.223195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.223195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.223195 (E_RNA) where: Base-Base interactions energy: -113.172 where: short stacking energy: -55.826 Base-Backbone interact. energy: -1.797 local terms energy: -118.254493 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -175.193575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.193575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.193575 (E_RNA) where: Base-Base interactions energy: -61.312 where: short stacking energy: -50.949 Base-Backbone interact. energy: -0.281 local terms energy: -113.600294 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -8.927 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -680.621977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.621977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.621977 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -209.986 Base-Backbone interact. energy: -1.519 local terms energy: -227.815518 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -637.236078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.236078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.236078 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -188.894 Base-Backbone interact. energy: -0.667 local terms energy: -204.209880 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -614.481040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.481040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481040 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -186.404 Base-Backbone interact. energy: -0.920 local terms energy: -190.961439 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.050000 Total energy: -614.912719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.912719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.912719 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.963 local terms energy: -196.084498 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -575.441490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.441490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441490 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -171.472 Base-Backbone interact. energy: 0.408 local terms energy: -195.725089 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.150000 Total energy: -462.594153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.594153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594153 (E_RNA) where: Base-Base interactions energy: -306.231 where: short stacking energy: -140.979 Base-Backbone interact. energy: -1.071 local terms energy: -155.292258 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -423.218917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.218917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.218917 (E_RNA) where: Base-Base interactions energy: -275.577 where: short stacking energy: -111.681 Base-Backbone interact. energy: 2.003 local terms energy: -149.644732 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -385.568643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.568643 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.594 local terms energy: -153.559491 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -189.061856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.061856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.061856 (E_RNA) where: Base-Base interactions energy: -65.329 where: short stacking energy: -65.799 Base-Backbone interact. energy: -1.443 local terms energy: -122.289695 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -186.832961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.832961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.832961 (E_RNA) where: Base-Base interactions energy: -78.023 where: short stacking energy: -53.729 Base-Backbone interact. energy: 2.171 local terms energy: -110.981060 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: 2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -689.688766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.688766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.688766 (E_RNA) where: Base-Base interactions energy: -457.915 where: short stacking energy: -218.012 Base-Backbone interact. energy: -0.330 local terms energy: -231.444624 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -646.213969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.213969 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -191.230 Base-Backbone interact. energy: -0.381 local terms energy: -212.547756 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -612.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879757 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -178.608 Base-Backbone interact. energy: 0.723 local terms energy: -190.042803 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -574.191390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.191390 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.075 local terms energy: -179.094391 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.453901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453901 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -177.711 Base-Backbone interact. energy: 0.830 local terms energy: -192.630065 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -478.476106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.476106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476106 (E_RNA) where: Base-Base interactions energy: -304.583 where: short stacking energy: -137.548 Base-Backbone interact. energy: -2.485 local terms energy: -171.408003 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -398.247126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.247126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.247126 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -99.795 Base-Backbone interact. energy: -1.043 local terms energy: -127.584266 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -398.074823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.074823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.074823 (E_RNA) where: Base-Base interactions energy: -241.278 where: short stacking energy: -118.966 Base-Backbone interact. energy: 0.573 local terms energy: -157.369293 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -176.616998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.616998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.616998 (E_RNA) where: Base-Base interactions energy: -60.998 where: short stacking energy: -50.939 Base-Backbone interact. energy: 1.071 local terms energy: -116.690160 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -5.581 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -224.796155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.796155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.796155 (E_RNA) where: Base-Base interactions energy: -108.141 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.532 local terms energy: -116.122832 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -651.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.188353 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -196.727 Base-Backbone interact. energy: -0.343 local terms energy: -202.634374 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -657.280109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.280109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.280109 (E_RNA) where: Base-Base interactions energy: -459.600 where: short stacking energy: -198.681 Base-Backbone interact. energy: -0.537 local terms energy: -197.142725 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -610.308959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.308959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308959 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -185.909 Base-Backbone interact. energy: 0.235 local terms energy: -190.309228 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.050000 Total energy: -596.039533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039533 (E_RNA) where: Base-Base interactions energy: -403.139 where: short stacking energy: -186.569 Base-Backbone interact. energy: -0.261 local terms energy: -192.640294 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -595.668374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668374 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.963 local terms energy: -191.233497 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -441.377921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.377921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.377921 (E_RNA) where: Base-Base interactions energy: -274.077 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.337 local terms energy: -166.963574 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -417.165088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.165088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.165088 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.465 local terms energy: -144.923440 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -22.062 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -342.035584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.035584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.035584 (E_RNA) where: Base-Base interactions energy: -214.040 where: short stacking energy: -108.840 Base-Backbone interact. energy: 0.576 local terms energy: -128.572111 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -248.675089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.675089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.675089 (E_RNA) where: Base-Base interactions energy: -143.629 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.685 local terms energy: -104.361362 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -183.382582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.382582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.382582 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -51.622 Base-Backbone interact. energy: -1.225 local terms energy: -113.739144 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -650.786657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.786657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.786657 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -203.367 Base-Backbone interact. energy: -0.804 local terms energy: -213.101442 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -666.486606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.486606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.486606 (E_RNA) where: Base-Base interactions energy: -461.108 where: short stacking energy: -199.011 Base-Backbone interact. energy: 1.536 local terms energy: -206.914823 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -608.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862861 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.220 local terms energy: -191.438401 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -602.493651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493651 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.044 local terms energy: -201.067500 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.100000 Total energy: -571.212687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212687 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.339 local terms energy: -191.187262 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.150000 Total energy: -476.259973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.259973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259973 (E_RNA) where: Base-Base interactions energy: -309.199 where: short stacking energy: -142.959 Base-Backbone interact. energy: 0.082 local terms energy: -167.142737 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -431.652346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.652346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.652346 (E_RNA) where: Base-Base interactions energy: -282.830 where: short stacking energy: -117.334 Base-Backbone interact. energy: 0.239 local terms energy: -149.060814 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -345.642748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.642748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.642748 (E_RNA) where: Base-Base interactions energy: -210.611 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.548 local terms energy: -134.483374 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -19.357 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -262.774552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.774552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.774552 (E_RNA) where: Base-Base interactions energy: -131.720 where: short stacking energy: -60.258 Base-Backbone interact. energy: 1.815 local terms energy: -132.869110 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -2.167 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -190.718588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.718588 (E_RNA) where: Base-Base interactions energy: -87.646 where: short stacking energy: -50.182 Base-Backbone interact. energy: -0.543 local terms energy: -102.529794 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -683.365677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.365677 (E_RNA) where: Base-Base interactions energy: -466.352 where: short stacking energy: -206.438 Base-Backbone interact. energy: -0.878 local terms energy: -216.135212 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -643.526806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.526806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.526806 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -189.533 Base-Backbone interact. energy: -0.101 local terms energy: -209.658505 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.000000 Total energy: -591.776155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776155 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -181.738 Base-Backbone interact. energy: 0.063 local terms energy: -183.396304 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.050000 Total energy: -586.444072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444072 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.369 local terms energy: -191.501859 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -560.311144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311144 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -177.360 Base-Backbone interact. energy: -1.485 local terms energy: -180.777431 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -449.370877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.370877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.370877 (E_RNA) where: Base-Base interactions energy: -279.385 where: short stacking energy: -128.848 Base-Backbone interact. energy: -1.088 local terms energy: -168.897169 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -441.699513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.699513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.699513 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.528 local terms energy: -152.627611 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -349.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035343 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.180 local terms energy: -131.721832 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -263.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.734919 (E_RNA) where: Base-Base interactions energy: -133.501 where: short stacking energy: -69.918 Base-Backbone interact. energy: -1.787 local terms energy: -128.446860 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -167.831158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.831158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.831158 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -59.316 Base-Backbone interact. energy: -0.611 local terms energy: -100.592464 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -694.621218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.621218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.621218 (E_RNA) where: Base-Base interactions energy: -466.104 where: short stacking energy: -210.615 Base-Backbone interact. energy: -1.448 local terms energy: -227.069616 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -646.621384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.621384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621384 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -201.902 Base-Backbone interact. energy: -1.603 local terms energy: -213.539285 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -608.266225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266225 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -191.522 Base-Backbone interact. energy: -0.457 local terms energy: -195.246945 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.050000 Total energy: -609.677315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.677315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677315 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -175.898 Base-Backbone interact. energy: -1.324 local terms energy: -192.035869 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -568.542039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542039 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -162.606 Base-Backbone interact. energy: -2.535 local terms energy: -186.234578 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.150000 Total energy: -459.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.388046 (E_RNA) where: Base-Base interactions energy: -285.638 where: short stacking energy: -122.018 Base-Backbone interact. energy: -1.166 local terms energy: -172.583710 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.200000 Total energy: -441.221711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.221711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221711 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -131.108 Base-Backbone interact. energy: 1.049 local terms energy: -169.731452 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -381.161576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.161576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.161576 (E_RNA) where: Base-Base interactions energy: -228.858 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.717 local terms energy: -151.586105 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -31.515 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -242.924144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.924144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.924144 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -73.830 Base-Backbone interact. energy: 1.250 local terms energy: -119.577513 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -197.991413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.991413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.991413 (E_RNA) where: Base-Base interactions energy: -88.313 where: short stacking energy: -45.694 Base-Backbone interact. energy: 1.349 local terms energy: -111.027753 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: 7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -692.564333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.564333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.564333 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.338 local terms energy: -225.531400 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -66.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -652.645584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.645584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.645584 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -213.273 Base-Backbone interact. energy: 0.601 local terms energy: -206.774477 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -62.318 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -612.371827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.371827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.371827 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -174.150 Base-Backbone interact. energy: -1.761 local terms energy: -192.151206 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -615.411649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.411649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.411649 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -188.840 Base-Backbone interact. energy: 1.011 local terms energy: -199.459308 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -560.349898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349898 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -161.924 Base-Backbone interact. energy: -2.689 local terms energy: -183.070166 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -486.040193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.040193 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -152.460 Base-Backbone interact. energy: 3.286 local terms energy: -162.853495 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -368.678336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.678336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.678336 (E_RNA) where: Base-Base interactions energy: -211.955 where: short stacking energy: -111.334 Base-Backbone interact. energy: -0.429 local terms energy: -156.294630 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -424.613395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.613395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.613395 (E_RNA) where: Base-Base interactions energy: -266.131 where: short stacking energy: -124.049 Base-Backbone interact. energy: 0.062 local terms energy: -158.543965 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -29.204 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -247.011192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.011192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.011192 (E_RNA) where: Base-Base interactions energy: -113.601 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.513 local terms energy: -132.897325 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -181.314068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.314068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.314068 (E_RNA) where: Base-Base interactions energy: -74.629 where: short stacking energy: -69.235 Base-Backbone interact. energy: -1.384 local terms energy: -105.301062 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: 4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -672.322481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.322481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.322481 (E_RNA) where: Base-Base interactions energy: -458.648 where: short stacking energy: -209.905 Base-Backbone interact. energy: 0.584 local terms energy: -214.258887 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -657.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.470651 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -205.348 Base-Backbone interact. energy: -0.356 local terms energy: -222.636402 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -609.568292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568292 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -183.116 Base-Backbone interact. energy: -0.128 local terms energy: -197.725371 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -598.538047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538047 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -184.483 Base-Backbone interact. energy: -0.129 local terms energy: -206.430024 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.100000 Total energy: -557.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739888 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.918 local terms energy: -171.343416 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -476.712160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712160 (E_RNA) where: Base-Base interactions energy: -295.894 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.692 local terms energy: -180.126541 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -367.316019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316019 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -113.987 Base-Backbone interact. energy: 0.438 local terms energy: -155.834780 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -402.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.432224 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -106.309 Base-Backbone interact. energy: -1.066 local terms energy: -153.529835 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -260.810926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.810926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.810926 (E_RNA) where: Base-Base interactions energy: -132.364 where: short stacking energy: -76.820 Base-Backbone interact. energy: 1.442 local terms energy: -129.889112 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -176.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.506761 (E_RNA) where: Base-Base interactions energy: -78.968 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.948 local terms energy: -96.591590 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -708.387225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.387225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.387225 (E_RNA) where: Base-Base interactions energy: -483.913 where: short stacking energy: -211.396 Base-Backbone interact. energy: -1.064 local terms energy: -223.410332 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -643.138301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.138301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.138301 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -190.983 Base-Backbone interact. energy: -0.186 local terms energy: -214.327614 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -623.597946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.597946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.597946 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.592 local terms energy: -196.690770 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -605.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180282 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -189.828 Base-Backbone interact. energy: -0.403 local terms energy: -188.532067 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -569.791697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791697 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.212 local terms energy: -199.743900 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -51.698 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -496.590088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.590088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590088 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -158.501 Base-Backbone interact. energy: 1.291 local terms energy: -180.796324 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 1.200000 Total energy: -469.812697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.812697 (E_RNA) where: Base-Base interactions energy: -307.633 where: short stacking energy: -139.161 Base-Backbone interact. energy: -1.177 local terms energy: -161.002257 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -351.684958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684958 (E_RNA) where: Base-Base interactions energy: -223.001 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.604 local terms energy: -128.080164 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -257.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.256588 (E_RNA) where: Base-Base interactions energy: -128.224 where: short stacking energy: -83.258 Base-Backbone interact. energy: 1.717 local terms energy: -130.749986 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -190.966847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.966847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.966847 (E_RNA) where: Base-Base interactions energy: -80.827 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.401 local terms energy: -109.739091 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -696.386313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.386313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.386313 (E_RNA) where: Base-Base interactions energy: -463.731 where: short stacking energy: -205.932 Base-Backbone interact. energy: -0.212 local terms energy: -232.443203 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -638.120447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.120447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.120447 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -196.495 Base-Backbone interact. energy: 0.080 local terms energy: -191.126682 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -638.492616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.492616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.492616 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -185.926 Base-Backbone interact. energy: -0.193 local terms energy: -207.748139 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.050000 Total energy: -595.556562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556562 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.269 local terms energy: -201.448165 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.100000 Total energy: -536.427013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427013 (E_RNA) where: Base-Base interactions energy: -355.584 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.711 local terms energy: -180.131351 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -486.771623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.771623 (E_RNA) where: Base-Base interactions energy: -316.329 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.908 local terms energy: -171.350177 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.200000 Total energy: -457.681669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.681669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.681669 (E_RNA) where: Base-Base interactions energy: -312.664 where: short stacking energy: -120.258 Base-Backbone interact. energy: -1.525 local terms energy: -143.492329 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -372.230837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.230837 (E_RNA) where: Base-Base interactions energy: -221.821 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.413 local terms energy: -149.996863 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -272.178854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.178854 (E_RNA) where: Base-Base interactions energy: -158.315 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.558 local terms energy: -113.306047 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -174.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.266476 (E_RNA) where: Base-Base interactions energy: -59.343 where: short stacking energy: -55.264 Base-Backbone interact. energy: 3.253 local terms energy: -118.176009 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -674.659601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.659601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.659601 (E_RNA) where: Base-Base interactions energy: -453.553 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.315 local terms energy: -220.791447 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -632.107691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.107691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.107691 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.859 local terms energy: -195.953713 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -620.219591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.219591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.219591 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -188.504 Base-Backbone interact. energy: -0.188 local terms energy: -204.527511 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -56.291 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -623.175875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.175875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.175875 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -189.344 Base-Backbone interact. energy: -0.249 local terms energy: -205.170733 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.000160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000160 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -188.086 Base-Backbone interact. energy: -0.092 local terms energy: -191.788539 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -493.196338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.196338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.196338 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -145.029 Base-Backbone interact. energy: -2.452 local terms energy: -175.940852 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.200000 Total energy: -453.062296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.062296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062296 (E_RNA) where: Base-Base interactions energy: -310.914 where: short stacking energy: -124.864 Base-Backbone interact. energy: 1.011 local terms energy: -143.159514 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -371.557897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.557897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.557897 (E_RNA) where: Base-Base interactions energy: -219.458 where: short stacking energy: -91.371 Base-Backbone interact. energy: 1.333 local terms energy: -153.433582 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -255.633345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.633345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.633345 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.141 local terms energy: -119.941458 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -165.263683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.263683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.263683 (E_RNA) where: Base-Base interactions energy: -50.618 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.903 local terms energy: -113.742754 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -686.699811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.699811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.699811 (E_RNA) where: Base-Base interactions energy: -461.025 where: short stacking energy: -208.131 Base-Backbone interact. energy: -0.515 local terms energy: -225.159335 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -638.891934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.891934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.891934 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -197.217 Base-Backbone interact. energy: 0.163 local terms energy: -213.858008 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -58.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -612.086044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.086044 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -181.738 Base-Backbone interact. energy: -1.670 local terms energy: -189.458091 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -637.937230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.937230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.937230 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -204.630 Base-Backbone interact. energy: 0.042 local terms energy: -200.150568 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -593.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567934 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -185.604 Base-Backbone interact. energy: -0.080 local terms energy: -205.143909 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -489.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.888233 (E_RNA) where: Base-Base interactions energy: -320.502 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.335 local terms energy: -169.051009 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -483.639022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.639022 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -137.214 Base-Backbone interact. energy: -1.394 local terms energy: -148.808355 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -30.497 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -329.829200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.829200 (E_RNA) where: Base-Base interactions energy: -175.503 where: short stacking energy: -88.813 Base-Backbone interact. energy: -1.932 local terms energy: -152.394437 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -266.139761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.139761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.139761 (E_RNA) where: Base-Base interactions energy: -137.283 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.608 local terms energy: -128.249311 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -168.855400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.855400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.855400 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -47.139 Base-Backbone interact. energy: -0.707 local terms energy: -104.371664 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: 3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -686.889401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.889401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.889401 (E_RNA) where: Base-Base interactions energy: -478.094 where: short stacking energy: -217.217 Base-Backbone interact. energy: -0.080 local terms energy: -208.715290 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 0.950000 Total energy: -635.698217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.698217 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -191.442 Base-Backbone interact. energy: -0.213 local terms energy: -204.450231 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -58.419 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -617.379543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.379543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.379543 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -175.991 Base-Backbone interact. energy: -1.363 local terms energy: -198.870032 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -632.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.667699 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -195.622 Base-Backbone interact. energy: 0.283 local terms energy: -202.643827 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -553.633940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633940 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -161.465 Base-Backbone interact. energy: -3.450 local terms energy: -182.386332 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.150000 Total energy: -502.169008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169008 (E_RNA) where: Base-Base interactions energy: -329.298 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.808 local terms energy: -172.062901 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -417.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.474223 (E_RNA) where: Base-Base interactions energy: -269.962 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.901 local terms energy: -146.611475 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -371.518443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.518443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.518443 (E_RNA) where: Base-Base interactions energy: -212.940 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.765 local terms energy: -157.813322 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -271.501411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.501411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.501411 (E_RNA) where: Base-Base interactions energy: -152.995 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.722 local terms energy: -117.784929 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -176.147619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.147619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.147619 (E_RNA) where: Base-Base interactions energy: -67.171 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.225 local terms energy: -108.751317 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: 3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -696.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.840163 (E_RNA) where: Base-Base interactions energy: -465.671 where: short stacking energy: -215.901 Base-Backbone interact. energy: -1.274 local terms energy: -229.894960 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -636.674041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.674041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.674041 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -191.533 Base-Backbone interact. energy: 0.076 local terms energy: -209.141345 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -608.232469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.232469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232469 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -185.745 Base-Backbone interact. energy: -0.352 local terms energy: -195.049381 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -629.364455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.364455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.364455 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -187.335 Base-Backbone interact. energy: 1.190 local terms energy: -207.557103 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -608.248020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.248020 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -188.598 Base-Backbone interact. energy: -0.304 local terms energy: -205.543475 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.150000 Total energy: -496.581297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.581297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.581297 (E_RNA) where: Base-Base interactions energy: -334.170 where: short stacking energy: -143.016 Base-Backbone interact. energy: 1.921 local terms energy: -164.332232 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -36.126 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -437.330925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.330925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.330925 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.411 local terms energy: -168.327204 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -408.863251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.863251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.863251 (E_RNA) where: Base-Base interactions energy: -254.206 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.551 local terms energy: -154.105593 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -242.890296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.890296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.890296 (E_RNA) where: Base-Base interactions energy: -121.842 where: short stacking energy: -68.592 Base-Backbone interact. energy: 0.207 local terms energy: -121.254699 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -170.514839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.514839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.514839 (E_RNA) where: Base-Base interactions energy: -57.971 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.429 local terms energy: -112.115293 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -677.417355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.417355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.417355 (E_RNA) where: Base-Base interactions energy: -450.922 where: short stacking energy: -208.069 Base-Backbone interact. energy: -1.167 local terms energy: -225.328496 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 0.950000 Total energy: -632.227964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.227964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.227964 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -194.064 Base-Backbone interact. energy: -0.649 local terms energy: -207.853384 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -54.196 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -636.416488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.416488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.416488 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -203.760 Base-Backbone interact. energy: -0.085 local terms energy: -213.357159 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.050000 Total energy: -594.898291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.898291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898291 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.704 local terms energy: -194.011276 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -591.201300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201300 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -180.411 Base-Backbone interact. energy: 0.692 local terms energy: -201.906878 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -459.581232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.581232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581232 (E_RNA) where: Base-Base interactions energy: -304.450 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.499 local terms energy: -154.632830 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -421.305452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.305452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.305452 (E_RNA) where: Base-Base interactions energy: -279.987 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.861 local terms energy: -140.457341 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -367.731264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.731264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.731264 (E_RNA) where: Base-Base interactions energy: -216.888 where: short stacking energy: -101.583 Base-Backbone interact. energy: 0.284 local terms energy: -151.128055 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -229.615320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.615320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.615320 (E_RNA) where: Base-Base interactions energy: -106.669 where: short stacking energy: -60.574 Base-Backbone interact. energy: -1.102 local terms energy: -121.843717 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -167.074442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.074442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.074442 (E_RNA) where: Base-Base interactions energy: -52.832 where: short stacking energy: -31.688 Base-Backbone interact. energy: 2.278 local terms energy: -116.521086 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: 9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -687.796981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.796981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.796981 (E_RNA) where: Base-Base interactions energy: -459.994 where: short stacking energy: -202.251 Base-Backbone interact. energy: -1.011 local terms energy: -226.791587 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -64.467 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -653.604597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.604597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.604597 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -201.420 Base-Backbone interact. energy: -0.315 local terms energy: -218.710495 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -626.048303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.048303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.048303 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.653 local terms energy: -211.835684 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -55.974 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.888482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888482 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -175.691 Base-Backbone interact. energy: -1.572 local terms energy: -184.022966 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -569.853697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853697 (E_RNA) where: Base-Base interactions energy: -400.603 where: short stacking energy: -169.237 Base-Backbone interact. energy: 0.062 local terms energy: -169.312960 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.419 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -466.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551260 (E_RNA) where: Base-Base interactions energy: -298.044 where: short stacking energy: -147.316 Base-Backbone interact. energy: 2.225 local terms energy: -170.732243 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -437.174233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.174233 (E_RNA) where: Base-Base interactions energy: -280.083 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.674 local terms energy: -156.416652 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -376.656204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.656204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.656204 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -112.596 Base-Backbone interact. energy: 6.501 local terms energy: -156.944006 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -250.130403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.130403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.130403 (E_RNA) where: Base-Base interactions energy: -131.285 where: short stacking energy: -86.184 Base-Backbone interact. energy: 0.213 local terms energy: -119.058836 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -196.579903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.579903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.579903 (E_RNA) where: Base-Base interactions energy: -103.585 where: short stacking energy: -57.586 Base-Backbone interact. energy: 4.345 local terms energy: -97.339900 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: 7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -686.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.756910 (E_RNA) where: Base-Base interactions energy: -461.613 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.231 local terms energy: -224.913206 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -60.555 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -651.075351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.075351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.075351 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -207.903 Base-Backbone interact. energy: -0.026 local terms energy: -210.887015 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -645.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.882271 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -197.926 Base-Backbone interact. energy: -0.357 local terms energy: -206.771343 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -610.108275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108275 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -190.473 Base-Backbone interact. energy: -1.116 local terms energy: -187.686680 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -568.705216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705216 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -159.175 Base-Backbone interact. energy: 0.760 local terms energy: -179.576646 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.150000 Total energy: -511.738638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.738638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.738638 (E_RNA) where: Base-Base interactions energy: -328.172 where: short stacking energy: -145.933 Base-Backbone interact. energy: 0.384 local terms energy: -183.950052 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.433 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -435.921088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.921088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.921088 (E_RNA) where: Base-Base interactions energy: -263.344 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.069 local terms energy: -172.507872 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -385.223207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223207 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -114.910 Base-Backbone interact. energy: -2.043 local terms energy: -140.693103 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -257.437610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.437610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.437610 (E_RNA) where: Base-Base interactions energy: -129.071 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.482 local terms energy: -127.885058 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -182.405028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.405028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.405028 (E_RNA) where: Base-Base interactions energy: -82.957 where: short stacking energy: -47.984 Base-Backbone interact. energy: 1.334 local terms energy: -100.782066 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -1.062 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -677.018513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.018513 (E_RNA) where: Base-Base interactions energy: -466.735 where: short stacking energy: -209.810 Base-Backbone interact. energy: -0.242 local terms energy: -210.041736 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -57.182 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: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -644.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.153688 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -198.613 Base-Backbone interact. energy: -0.286 local terms energy: -203.502484 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -644.614258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.614258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.614258 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -193.298 Base-Backbone interact. energy: -1.252 local terms energy: -210.939228 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -612.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883341 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -187.455 Base-Backbone interact. energy: -0.283 local terms energy: -194.559467 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.100000 Total energy: -561.131085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131085 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -167.774 Base-Backbone interact. energy: 0.591 local terms energy: -174.083462 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -554.108074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.108074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108074 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.157 local terms energy: -177.610872 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -433.263456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.263456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.263456 (E_RNA) where: Base-Base interactions energy: -292.815 where: short stacking energy: -139.634 Base-Backbone interact. energy: 1.496 local terms energy: -141.944914 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -378.313368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313368 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -114.830 Base-Backbone interact. energy: -1.595 local terms energy: -106.357972 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -255.837033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.837033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.837033 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -65.544 Base-Backbone interact. energy: 0.369 local terms energy: -113.692548 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -177.014972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.014972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.014972 (E_RNA) where: Base-Base interactions energy: -71.670 where: short stacking energy: -53.414 Base-Backbone interact. energy: 0.958 local terms energy: -106.302854 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -662.428022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.428022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.428022 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -203.204 Base-Backbone interact. energy: -0.655 local terms energy: -212.485534 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -666.246635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.246635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.246635 (E_RNA) where: Base-Base interactions energy: -455.692 where: short stacking energy: -202.433 Base-Backbone interact. energy: -0.442 local terms energy: -210.113160 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -643.340993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.340993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.340993 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.023 local terms energy: -203.359413 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -620.476535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.476535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.476535 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -185.357 Base-Backbone interact. energy: -0.195 local terms energy: -196.586200 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -53.653 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -564.476625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476625 (E_RNA) where: Base-Base interactions energy: -369.682 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.162 local terms energy: -194.633199 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -531.856237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.856237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856237 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.987 local terms energy: -173.107496 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -423.251501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.251501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.251501 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.661 local terms energy: -160.653858 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -375.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.487647 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.239 local terms energy: -142.209444 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -246.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.431005 (E_RNA) where: Base-Base interactions energy: -120.978 where: short stacking energy: -71.641 Base-Backbone interact. energy: 1.904 local terms energy: -127.357137 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -182.740799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.740799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.740799 (E_RNA) where: Base-Base interactions energy: -69.254 where: short stacking energy: -57.311 Base-Backbone interact. energy: 0.956 local terms energy: -114.442255 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -662.238638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.238638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.238638 (E_RNA) where: Base-Base interactions energy: -454.358 where: short stacking energy: -188.248 Base-Backbone interact. energy: -0.170 local terms energy: -207.710600 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -678.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.174360 (E_RNA) where: Base-Base interactions energy: -459.094 where: short stacking energy: -214.508 Base-Backbone interact. energy: -0.418 local terms energy: -218.661513 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -643.843545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.843545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.843545 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -199.341 Base-Backbone interact. energy: -0.252 local terms energy: -207.712406 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.050000 Total energy: -580.998050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998050 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.100 local terms energy: -199.906248 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -547.923149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923149 (E_RNA) where: Base-Base interactions energy: -371.641 where: short stacking energy: -156.572 Base-Backbone interact. energy: -1.082 local terms energy: -175.200692 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -557.197118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197118 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -150.028 Base-Backbone interact. energy: -1.598 local terms energy: -178.527713 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -373.661413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.661413 (E_RNA) where: Base-Base interactions energy: -242.082 where: short stacking energy: -114.739 Base-Backbone interact. energy: 2.292 local terms energy: -133.871616 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -384.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.333331 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -118.493 Base-Backbone interact. energy: 4.946 local terms energy: -154.767208 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -282.143158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.143158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.143158 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -85.324 Base-Backbone interact. energy: 0.842 local terms energy: -122.618325 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -187.629074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.629074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.629074 (E_RNA) where: Base-Base interactions energy: -61.162 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.618 local terms energy: -125.848810 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -655.622421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.622421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.622421 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -205.147 Base-Backbone interact. energy: -1.976 local terms energy: -211.777616 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -669.647688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.647688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.647688 (E_RNA) where: Base-Base interactions energy: -470.582 where: short stacking energy: -204.385 Base-Backbone interact. energy: 0.520 local terms energy: -199.584919 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 1.000000 Total energy: -594.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261758 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -183.163 Base-Backbone interact. energy: -1.114 local terms energy: -199.652365 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -640.774928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.774928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.774928 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -198.056 Base-Backbone interact. energy: -0.329 local terms energy: -207.111564 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -575.810181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810181 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.636 local terms energy: -171.363698 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -504.164347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164347 (E_RNA) where: Base-Base interactions energy: -335.942 where: short stacking energy: -151.846 Base-Backbone interact. energy: 0.826 local terms energy: -169.048182 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -408.629945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.629945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.629945 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -119.684 Base-Backbone interact. energy: -1.140 local terms energy: -156.518919 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -363.847967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847967 (E_RNA) where: Base-Base interactions energy: -221.181 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.874 local terms energy: -141.793333 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -247.444554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.444554 (E_RNA) where: Base-Base interactions energy: -136.572 where: short stacking energy: -78.085 Base-Backbone interact. energy: 2.604 local terms energy: -113.476417 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -189.924429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.924429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.924429 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -70.472 Base-Backbone interact. energy: 0.297 local terms energy: -117.885479 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -654.681459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.681459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.681459 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -203.373 Base-Backbone interact. energy: -0.660 local terms energy: -208.881249 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -664.910054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.910054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.910054 (E_RNA) where: Base-Base interactions energy: -456.707 where: short stacking energy: -187.792 Base-Backbone interact. energy: 0.965 local terms energy: -209.167621 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -601.641533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641533 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.340 local terms energy: -198.270696 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -54.258 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -618.839200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.839200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.839200 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -179.935 Base-Backbone interact. energy: 0.251 local terms energy: -210.264980 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.657980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.657980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657980 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.077 local terms energy: -159.142976 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.086 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -513.284342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284342 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -164.524 Base-Backbone interact. energy: -1.230 local terms energy: -185.506519 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.535 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -370.926593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926593 (E_RNA) where: Base-Base interactions energy: -225.375 where: short stacking energy: -93.893 Base-Backbone interact. energy: 3.419 local terms energy: -148.970796 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -363.923889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.923889 (E_RNA) where: Base-Base interactions energy: -225.834 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.448 local terms energy: -137.642318 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -17.589 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -245.891024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.891024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.891024 (E_RNA) where: Base-Base interactions energy: -127.123 where: short stacking energy: -78.413 Base-Backbone interact. energy: 2.214 local terms energy: -120.981993 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -191.911421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.911421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.911421 (E_RNA) where: Base-Base interactions energy: -61.045 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.541 local terms energy: -130.325126 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -675.906177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.906177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.906177 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -206.425 Base-Backbone interact. energy: -0.734 local terms energy: -216.844033 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -648.233053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.233053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.233053 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -197.995 Base-Backbone interact. energy: -0.138 local terms energy: -210.165823 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -629.972017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.972017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.972017 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -190.530 Base-Backbone interact. energy: -0.223 local terms energy: -193.842383 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -619.321161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.321161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.321161 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -179.545 Base-Backbone interact. energy: -0.795 local terms energy: -204.401175 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -534.940330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.940330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.940330 (E_RNA) where: Base-Base interactions energy: -355.943 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.403 local terms energy: -178.593737 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -579.541438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541438 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -164.125 Base-Backbone interact. energy: 0.200 local terms energy: -172.489629 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -385.985124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.985124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.985124 (E_RNA) where: Base-Base interactions energy: -247.058 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.619 local terms energy: -138.307605 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -24.754 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -367.951008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951008 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -102.597 Base-Backbone interact. energy: -2.077 local terms energy: -143.907504 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -269.401458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.401458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.401458 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.667 local terms energy: -129.958744 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -218.665212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.665212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.665212 (E_RNA) where: Base-Base interactions energy: -105.582 where: short stacking energy: -59.939 Base-Backbone interact. energy: 1.490 local terms energy: -114.573520 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -687.121781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.121781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.121781 (E_RNA) where: Base-Base interactions energy: -463.649 where: short stacking energy: -205.576 Base-Backbone interact. energy: -0.236 local terms energy: -223.236132 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -647.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.014762 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -189.751 Base-Backbone interact. energy: -0.693 local terms energy: -210.152168 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.000000 Total energy: -647.588774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.588774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.588774 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -194.624 Base-Backbone interact. energy: -0.038 local terms energy: -204.946298 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -597.883052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883052 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -184.966 Base-Backbone interact. energy: 0.452 local terms energy: -189.615634 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -522.925391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.925391 (E_RNA) where: Base-Base interactions energy: -346.502 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.528 local terms energy: -175.895742 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -570.012514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012514 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -170.417 Base-Backbone interact. energy: -1.048 local terms energy: -188.435208 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -392.971990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.971990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971990 (E_RNA) where: Base-Base interactions energy: -240.980 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.612 local terms energy: -151.379728 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -370.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.654151 (E_RNA) where: Base-Base interactions energy: -219.577 where: short stacking energy: -121.498 Base-Backbone interact. energy: 0.673 local terms energy: -151.750217 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -253.113685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.113685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.113685 (E_RNA) where: Base-Base interactions energy: -131.618 where: short stacking energy: -74.434 Base-Backbone interact. energy: 0.033 local terms energy: -121.527948 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -237.862611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.862611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.862611 (E_RNA) where: Base-Base interactions energy: -123.982 where: short stacking energy: -58.050 Base-Backbone interact. energy: 0.738 local terms energy: -114.618504 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -684.232550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.232550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.232550 (E_RNA) where: Base-Base interactions energy: -460.552 where: short stacking energy: -209.963 Base-Backbone interact. energy: -1.092 local terms energy: -222.588500 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -641.464021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.464021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.464021 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -198.102 Base-Backbone interact. energy: -0.629 local terms energy: -216.523465 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -59.204 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -659.042755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.042755 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -194.041 Base-Backbone interact. energy: -0.114 local terms energy: -217.380953 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -570.769375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.769375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769375 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.666 local terms energy: -197.217138 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.100000 Total energy: -587.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938050 (E_RNA) where: Base-Base interactions energy: -393.560 where: short stacking energy: -175.267 Base-Backbone interact. energy: -1.621 local terms energy: -192.757966 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -507.066103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.066103 (E_RNA) where: Base-Base interactions energy: -336.493 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.266 local terms energy: -170.306792 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.200000 Total energy: -371.846795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846795 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -106.046 Base-Backbone interact. energy: -0.145 local terms energy: -146.984202 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -17.280 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: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -362.957214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.957214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.957214 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -93.902 Base-Backbone interact. energy: -1.519 local terms energy: -147.008008 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -246.610536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.610536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.610536 (E_RNA) where: Base-Base interactions energy: -130.038 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.038 local terms energy: -116.535102 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -228.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.793813 (E_RNA) where: Base-Base interactions energy: -103.794 where: short stacking energy: -59.140 Base-Backbone interact. energy: 0.504 local terms energy: -125.504211 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -686.829657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.829657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.829657 (E_RNA) where: Base-Base interactions energy: -457.999 where: short stacking energy: -206.568 Base-Backbone interact. energy: -1.066 local terms energy: -227.764553 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -675.170692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.170692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.170692 (E_RNA) where: Base-Base interactions energy: -464.843 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.501 local terms energy: -209.826459 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -60.154 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -643.719187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.719187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.719187 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -199.368 Base-Backbone interact. energy: -0.337 local terms energy: -211.792660 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -587.541542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541542 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -172.752 Base-Backbone interact. energy: -1.690 local terms energy: -184.370315 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -54.610 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -581.153462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153462 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -185.956 Base-Backbone interact. energy: -1.414 local terms energy: -180.585739 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -528.111023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111023 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -167.611 Base-Backbone interact. energy: 0.006 local terms energy: -195.307934 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -411.505510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.505510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.505510 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.357 local terms energy: -146.118559 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -25.078 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -369.424866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.424866 (E_RNA) where: Base-Base interactions energy: -206.619 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.812 local terms energy: -161.993404 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -249.191693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.191693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.191693 (E_RNA) where: Base-Base interactions energy: -123.850 where: short stacking energy: -64.392 Base-Backbone interact. energy: 1.748 local terms energy: -127.090008 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -199.940358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.940358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.940358 (E_RNA) where: Base-Base interactions energy: -85.470 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.609 local terms energy: -113.861586 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.721 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -685.815136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.815136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.815136 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -199.755 Base-Backbone interact. energy: -0.405 local terms energy: -223.172020 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -683.556368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.556368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.556368 (E_RNA) where: Base-Base interactions energy: -454.009 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.140 local terms energy: -229.407326 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -623.986565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.986565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.986565 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -191.309 Base-Backbone interact. energy: -0.242 local terms energy: -192.977463 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -58.614 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -601.723987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723987 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.663 local terms energy: -199.208102 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -569.578768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578768 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -166.203 Base-Backbone interact. energy: -1.089 local terms energy: -188.658236 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.062 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -497.577428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.577428 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.758 local terms energy: -185.417881 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -418.964049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.964049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.964049 (E_RNA) where: Base-Base interactions energy: -262.976 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.431 local terms energy: -155.557030 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -358.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.148718 (E_RNA) where: Base-Base interactions energy: -209.337 where: short stacking energy: -94.422 Base-Backbone interact. energy: 2.466 local terms energy: -151.277814 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -18.357 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -239.472045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.472045 (E_RNA) where: Base-Base interactions energy: -135.259 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.822 local terms energy: -103.391166 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -180.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.055659 (E_RNA) where: Base-Base interactions energy: -58.312 where: short stacking energy: -51.250 Base-Backbone interact. energy: -1.104 local terms energy: -120.640179 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -671.652286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.652286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.652286 (E_RNA) where: Base-Base interactions energy: -455.043 where: short stacking energy: -209.954 Base-Backbone interact. energy: -0.090 local terms energy: -216.520022 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -661.849682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.849682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.849682 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -191.440 Base-Backbone interact. energy: 2.363 local terms energy: -217.595097 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -61.625 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.300936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300936 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.668 local terms energy: -194.743694 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -591.389799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389799 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.607 local terms energy: -189.956751 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.555 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: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -565.429443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429443 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -174.095 Base-Backbone interact. energy: -1.526 local terms energy: -185.616396 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -450.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.990673 (E_RNA) where: Base-Base interactions energy: -288.594 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.426 local terms energy: -161.971150 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -490.891207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.891207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891207 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -144.784 Base-Backbone interact. energy: -2.504 local terms energy: -154.309567 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -377.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.794399 (E_RNA) where: Base-Base interactions energy: -228.461 where: short stacking energy: -109.062 Base-Backbone interact. energy: -0.953 local terms energy: -148.380019 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -23.062 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -240.917407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.917407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.917407 (E_RNA) where: Base-Base interactions energy: -108.274 where: short stacking energy: -65.906 Base-Backbone interact. energy: -1.357 local terms energy: -131.286371 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -170.667593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.667593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.667593 (E_RNA) where: Base-Base interactions energy: -57.554 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.132 local terms energy: -112.981230 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -677.805182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.805182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.805182 (E_RNA) where: Base-Base interactions energy: -455.809 where: short stacking energy: -202.031 Base-Backbone interact. energy: -0.672 local terms energy: -221.324315 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -661.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.050693 (E_RNA) where: Base-Base interactions energy: -452.781 where: short stacking energy: -207.244 Base-Backbone interact. energy: -0.826 local terms energy: -207.444385 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -637.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.156756 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -184.538 Base-Backbone interact. energy: 0.045 local terms energy: -196.418127 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -618.632950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.632950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.632950 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.403 local terms energy: -208.824641 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.823414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823414 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -178.185 Base-Backbone interact. energy: -0.959 local terms energy: -178.776110 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -445.795605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.795605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.795605 (E_RNA) where: Base-Base interactions energy: -284.579 where: short stacking energy: -150.115 Base-Backbone interact. energy: 0.691 local terms energy: -161.907303 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -490.650619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650619 (E_RNA) where: Base-Base interactions energy: -318.459 where: short stacking energy: -160.155 Base-Backbone interact. energy: 0.615 local terms energy: -172.806813 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -352.910390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.910390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.910390 (E_RNA) where: Base-Base interactions energy: -195.804 where: short stacking energy: -96.892 Base-Backbone interact. energy: -1.348 local terms energy: -155.758454 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -169.069414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.069414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.069414 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -51.685 Base-Backbone interact. energy: 0.226 local terms energy: -108.834786 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -223.088937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.088937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.088937 (E_RNA) where: Base-Base interactions energy: -117.776 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.915 local terms energy: -104.398055 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -664.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.036794 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -201.566 Base-Backbone interact. energy: -3.007 local terms energy: -211.799327 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -673.248730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.248730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.248730 (E_RNA) where: Base-Base interactions energy: -465.357 where: short stacking energy: -192.979 Base-Backbone interact. energy: -0.595 local terms energy: -207.296417 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -57.869 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -609.101086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101086 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -188.933 Base-Backbone interact. energy: -1.622 local terms energy: -210.122261 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.050000 Total energy: -574.796929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796929 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.447 local terms energy: -190.487364 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -610.995794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995794 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -178.996 Base-Backbone interact. energy: -2.001 local terms energy: -183.353488 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -512.286409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286409 (E_RNA) where: Base-Base interactions energy: -342.106 where: short stacking energy: -150.694 Base-Backbone interact. energy: -1.196 local terms energy: -168.984583 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -421.911304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.911304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.911304 (E_RNA) where: Base-Base interactions energy: -279.112 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.058 local terms energy: -142.742099 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -372.915090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.915090 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.833 local terms energy: -150.984563 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -212.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.113155 (E_RNA) where: Base-Base interactions energy: -90.495 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.889 local terms energy: -120.728600 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.401 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -220.355153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.355153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.355153 (E_RNA) where: Base-Base interactions energy: -94.794 where: short stacking energy: -59.116 Base-Backbone interact. energy: -0.746 local terms energy: -124.815549 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -684.666805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.666805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.666805 (E_RNA) where: Base-Base interactions energy: -457.341 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.819 local terms energy: -226.506999 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -663.488199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.488199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.488199 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -187.908 Base-Backbone interact. energy: -1.261 local terms energy: -214.900645 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -600.158369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158369 (E_RNA) where: Base-Base interactions energy: -396.678 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.111 local terms energy: -203.369180 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.050000 Total energy: -573.944704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.944704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944704 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.394 local terms energy: -184.978319 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -599.062515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062515 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -179.390 Base-Backbone interact. energy: -0.121 local terms energy: -190.451797 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -495.164144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.164144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164144 (E_RNA) where: Base-Base interactions energy: -316.939 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.337 local terms energy: -177.888691 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -367.644991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644991 (E_RNA) where: Base-Base interactions energy: -212.024 where: short stacking energy: -99.500 Base-Backbone interact. energy: -1.029 local terms energy: -154.591642 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -401.724858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.724858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.724858 (E_RNA) where: Base-Base interactions energy: -250.942 where: short stacking energy: -114.297 Base-Backbone interact. energy: -1.376 local terms energy: -149.406804 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -231.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.477483 (E_RNA) where: Base-Base interactions energy: -113.345 where: short stacking energy: -66.893 Base-Backbone interact. energy: -0.234 local terms energy: -117.898400 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -193.193440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.193440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.193440 (E_RNA) where: Base-Base interactions energy: -74.826 where: short stacking energy: -62.834 Base-Backbone interact. energy: 0.052 local terms energy: -118.419006 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -679.173910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.173910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.173910 (E_RNA) where: Base-Base interactions energy: -463.852 where: short stacking energy: -211.463 Base-Backbone interact. energy: -0.793 local terms energy: -214.529290 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -661.519621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.519621 (E_RNA) where: Base-Base interactions energy: -445.904 where: short stacking energy: -203.884 Base-Backbone interact. energy: -0.147 local terms energy: -215.467969 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -600.450894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450894 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.695 local terms energy: -200.611717 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.615 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -633.780278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.780278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.780278 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -183.236 Base-Backbone interact. energy: -0.013 local terms energy: -209.953458 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.100000 Total energy: -576.564886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564886 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.477 local terms energy: -191.074760 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -488.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381356 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -143.993 Base-Backbone interact. energy: -1.237 local terms energy: -168.242610 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.200000 Total energy: -401.161339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.161339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.161339 (E_RNA) where: Base-Base interactions energy: -257.560 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.154 local terms energy: -143.447792 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -424.359782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.359782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.359782 (E_RNA) where: Base-Base interactions energy: -264.738 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.278 local terms energy: -159.344210 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -199.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.802248 (E_RNA) where: Base-Base interactions energy: -88.284 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.511 local terms energy: -111.007099 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -183.954374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.954374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.954374 (E_RNA) where: Base-Base interactions energy: -65.548 where: short stacking energy: -36.421 Base-Backbone interact. energy: -0.550 local terms energy: -117.856897 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -688.499563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.499563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.499563 (E_RNA) where: Base-Base interactions energy: -461.477 where: short stacking energy: -201.636 Base-Backbone interact. energy: -0.559 local terms energy: -226.464038 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -662.226747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.226747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.226747 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -196.857 Base-Backbone interact. energy: -0.577 local terms energy: -216.127117 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -634.026963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.026963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.026963 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.446 local terms energy: -212.827026 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -612.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.633488 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -175.645 Base-Backbone interact. energy: -0.306 local terms energy: -202.075751 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -58.182 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -596.867114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867114 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -188.521 Base-Backbone interact. energy: -1.201 local terms energy: -206.711285 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -518.355270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.355270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355270 (E_RNA) where: Base-Base interactions energy: -325.694 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.279 local terms energy: -192.382471 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -415.218945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.218945 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -119.789 Base-Backbone interact. energy: -1.554 local terms energy: -159.794444 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -366.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388986 (E_RNA) where: Base-Base interactions energy: -216.799 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.921 local terms energy: -148.668835 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -229.961658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.961658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961658 (E_RNA) where: Base-Base interactions energy: -114.720 where: short stacking energy: -61.659 Base-Backbone interact. energy: 0.213 local terms energy: -115.454661 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -200.701232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.701232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.701232 (E_RNA) where: Base-Base interactions energy: -98.310 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.765 local terms energy: -101.625982 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -678.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.257437 (E_RNA) where: Base-Base interactions energy: -463.065 where: short stacking energy: -208.906 Base-Backbone interact. energy: -1.175 local terms energy: -214.018056 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -654.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.964209 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -202.310 Base-Backbone interact. energy: -0.563 local terms energy: -197.293575 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -646.651072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.651072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.651072 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.646 local terms energy: -208.266987 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -610.730407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.730407 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -184.138 Base-Backbone interact. energy: -2.015 local terms energy: -196.596890 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -578.833023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.833023 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -171.532 Base-Backbone interact. energy: -1.734 local terms energy: -176.964738 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -45.304 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -513.994351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.994351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994351 (E_RNA) where: Base-Base interactions energy: -343.410 where: short stacking energy: -167.396 Base-Backbone interact. energy: -1.024 local terms energy: -169.560035 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -451.908917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.908917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908917 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -137.064 Base-Backbone interact. energy: -1.709 local terms energy: -164.948241 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -347.361813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.361813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.361813 (E_RNA) where: Base-Base interactions energy: -206.404 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.499 local terms energy: -140.459319 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -17.886 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -248.802293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.802293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.802293 (E_RNA) where: Base-Base interactions energy: -116.923 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.441 local terms energy: -131.438381 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -179.381276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.381276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.381276 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -52.142 Base-Backbone interact. energy: -0.832 local terms energy: -121.757396 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -669.727736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.727736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.727736 (E_RNA) where: Base-Base interactions energy: -459.006 where: short stacking energy: -196.808 Base-Backbone interact. energy: -0.952 local terms energy: -209.769130 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -654.117053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.117053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117053 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -194.001 Base-Backbone interact. energy: -1.546 local terms energy: -205.764114 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -631.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.095321 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -190.215 Base-Backbone interact. energy: 0.460 local terms energy: -213.392305 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.050000 Total energy: -604.805098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805098 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -179.482 Base-Backbone interact. energy: -0.247 local terms energy: -196.358581 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.427 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -554.127764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.127764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127764 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.208 local terms energy: -197.850411 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -538.988952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988952 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.722 local terms energy: -174.057240 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -384.453319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453319 (E_RNA) where: Base-Base interactions energy: -229.097 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.914 local terms energy: -154.442497 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -22.682 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -414.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.737238 (E_RNA) where: Base-Base interactions energy: -263.888 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.230 local terms energy: -150.619392 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -197.102083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.102083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.102083 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -56.813 Base-Backbone interact. energy: -2.169 local terms energy: -130.779229 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -168.128756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.128756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.128756 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -44.824 Base-Backbone interact. energy: -0.095 local terms energy: -117.696830 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: 5.262 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: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -687.297083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.297083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.297083 (E_RNA) where: Base-Base interactions energy: -460.105 where: short stacking energy: -210.340 Base-Backbone interact. energy: 0.316 local terms energy: -227.508006 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 0.950000 Total energy: -656.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.166500 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -194.680 Base-Backbone interact. energy: -0.077 local terms energy: -213.387969 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -634.189357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.189357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.189357 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.737 local terms energy: -216.730599 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -559.329053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329053 (E_RNA) where: Base-Base interactions energy: -357.332 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.365 local terms energy: -201.632752 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -579.841354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841354 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -178.038 Base-Backbone interact. energy: -0.416 local terms energy: -182.008056 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -517.518692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.518692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518692 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.161 local terms energy: -162.446725 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.200000 Total energy: -370.480469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.480469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.480469 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.636 local terms energy: -161.916836 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -417.685516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.685516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.685516 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -127.179 Base-Backbone interact. energy: 0.181 local terms energy: -166.833519 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -199.210930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.210930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.210930 (E_RNA) where: Base-Base interactions energy: -77.578 where: short stacking energy: -67.208 Base-Backbone interact. energy: 3.355 local terms energy: -124.988331 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -190.614969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.614969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.614969 (E_RNA) where: Base-Base interactions energy: -91.614 where: short stacking energy: -57.091 Base-Backbone interact. energy: 1.152 local terms energy: -100.152600 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: 6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -674.795164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.795164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.795164 (E_RNA) where: Base-Base interactions energy: -457.154 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.999 local terms energy: -216.642426 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -659.241097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.241097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.241097 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -203.202 Base-Backbone interact. energy: -0.322 local terms energy: -211.159045 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -641.724580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.724580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.724580 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -205.181 Base-Backbone interact. energy: -0.566 local terms energy: -214.471766 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.050000 Total energy: -530.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.802960 (E_RNA) where: Base-Base interactions energy: -340.376 where: short stacking energy: -176.706 Base-Backbone interact. energy: 0.983 local terms energy: -191.409875 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -594.478854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478854 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -191.102 Base-Backbone interact. energy: -1.349 local terms energy: -185.699856 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -490.670438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.670438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.670438 (E_RNA) where: Base-Base interactions energy: -328.811 where: short stacking energy: -146.091 Base-Backbone interact. energy: -0.490 local terms energy: -161.369274 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -383.643950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.643950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.643950 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.299 local terms energy: -144.647762 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -361.186694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.186694 (E_RNA) where: Base-Base interactions energy: -207.362 where: short stacking energy: -101.623 Base-Backbone interact. energy: -2.167 local terms energy: -151.657903 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -173.354182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.354182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.354182 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.668 local terms energy: -110.518154 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: 6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -167.704883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.704883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.704883 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.949 local terms energy: -130.018864 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -677.976234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.976234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.976234 (E_RNA) where: Base-Base interactions energy: -452.873 where: short stacking energy: -206.681 Base-Backbone interact. energy: -0.727 local terms energy: -224.376326 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -639.821998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.821998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.821998 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -196.746 Base-Backbone interact. energy: -0.022 local terms energy: -211.990961 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -643.010203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.010203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.010203 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -201.551 Base-Backbone interact. energy: -0.759 local terms energy: -203.398214 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.473269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473269 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -182.130 Base-Backbone interact. energy: 1.341 local terms energy: -204.464103 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -511.950008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950008 (E_RNA) where: Base-Base interactions energy: -332.092 where: short stacking energy: -161.126 Base-Backbone interact. energy: 0.797 local terms energy: -180.654496 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -511.681483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681483 (E_RNA) where: Base-Base interactions energy: -321.383 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.380 local terms energy: -189.918449 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -383.270357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270357 (E_RNA) where: Base-Base interactions energy: -230.838 where: short stacking energy: -116.771 Base-Backbone interact. energy: -1.275 local terms energy: -151.156822 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -341.072191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.072191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.072191 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -107.237 Base-Backbone interact. energy: -1.151 local terms energy: -141.538151 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -205.337649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.337649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337649 (E_RNA) where: Base-Base interactions energy: -87.575 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.330 local terms energy: -117.433254 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -181.963958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.963958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.963958 (E_RNA) where: Base-Base interactions energy: -59.883 where: short stacking energy: -56.047 Base-Backbone interact. energy: 1.972 local terms energy: -124.052980 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -685.965474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.965474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.965474 (E_RNA) where: Base-Base interactions energy: -467.149 where: short stacking energy: -198.711 Base-Backbone interact. energy: -0.414 local terms energy: -218.402694 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -649.247274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.247274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.247274 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.106 local terms energy: -212.014903 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -57.244 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -632.825160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.825160 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -186.607 Base-Backbone interact. energy: -0.417 local terms energy: -213.917887 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -619.241341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.241341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.241341 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -197.612 Base-Backbone interact. energy: -0.024 local terms energy: -197.601955 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -514.355036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355036 (E_RNA) where: Base-Base interactions energy: -346.437 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.528 local terms energy: -167.389206 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -511.121176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.121176 (E_RNA) where: Base-Base interactions energy: -319.265 where: short stacking energy: -146.108 Base-Backbone interact. energy: 0.717 local terms energy: -192.573193 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.200000 Total energy: -385.591299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.591299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.591299 (E_RNA) where: Base-Base interactions energy: -220.059 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.885 local terms energy: -164.647475 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -397.137798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.137798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.137798 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.968 local terms energy: -146.747175 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -195.462247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.462247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.462247 (E_RNA) where: Base-Base interactions energy: -77.771 where: short stacking energy: -49.336 Base-Backbone interact. energy: 0.484 local terms energy: -118.176008 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -224.190767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.190767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.190767 (E_RNA) where: Base-Base interactions energy: -104.034 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.886 local terms energy: -119.270683 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -679.658930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.658930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.658930 (E_RNA) where: Base-Base interactions energy: -460.421 where: short stacking energy: -198.193 Base-Backbone interact. energy: -0.805 local terms energy: -218.433833 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -669.829858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.829858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.829858 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -204.702 Base-Backbone interact. energy: -0.098 local terms energy: -211.994645 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -65.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -630.283999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.283999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.283999 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.127 local terms energy: -218.404090 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -610.415985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415985 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -188.900 Base-Backbone interact. energy: -0.174 local terms energy: -198.668201 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -506.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.115038 (E_RNA) where: Base-Base interactions energy: -337.288 where: short stacking energy: -153.082 Base-Backbone interact. energy: -2.084 local terms energy: -166.742704 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -528.372417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372417 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.021 local terms energy: -187.736461 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.200000 Total energy: -367.968534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.968534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.968534 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -108.226 Base-Backbone interact. energy: 2.027 local terms energy: -137.533072 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -390.265988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.265988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265988 (E_RNA) where: Base-Base interactions energy: -235.040 where: short stacking energy: -108.518 Base-Backbone interact. energy: -0.067 local terms energy: -155.158131 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -263.134371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.134371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.134371 (E_RNA) where: Base-Base interactions energy: -136.898 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.478 local terms energy: -125.758003 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -193.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.334120 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -39.054 Base-Backbone interact. energy: -1.615 local terms energy: -113.541008 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: 13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -676.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.949201 (E_RNA) where: Base-Base interactions energy: -464.155 where: short stacking energy: -208.783 Base-Backbone interact. energy: -0.246 local terms energy: -212.548010 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -685.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.119262 (E_RNA) where: Base-Base interactions energy: -460.154 where: short stacking energy: -207.616 Base-Backbone interact. energy: -0.219 local terms energy: -224.745693 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -67.709 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: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -632.401954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.401954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.401954 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -201.431 Base-Backbone interact. energy: -0.608 local terms energy: -205.751603 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -613.440980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.440980 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -189.357 Base-Backbone interact. energy: -0.430 local terms energy: -189.416185 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -534.083072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.083072 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -179.164 Base-Backbone interact. energy: 5.573 local terms energy: -177.134314 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -480.820552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.820552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820552 (E_RNA) where: Base-Base interactions energy: -320.228 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.599 local terms energy: -159.993941 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -402.187470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.187470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.187470 (E_RNA) where: Base-Base interactions energy: -252.227 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.619 local terms energy: -149.342047 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -378.443993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.443993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.443993 (E_RNA) where: Base-Base interactions energy: -227.138 where: short stacking energy: -106.885 Base-Backbone interact. energy: -1.528 local terms energy: -149.777882 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -262.753785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.753785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.753785 (E_RNA) where: Base-Base interactions energy: -156.500 where: short stacking energy: -67.996 Base-Backbone interact. energy: -0.699 local terms energy: -105.555381 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -173.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.191183 (E_RNA) where: Base-Base interactions energy: -58.401 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.531 local terms energy: -114.258494 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -691.391091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.391091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.391091 (E_RNA) where: Base-Base interactions energy: -470.236 where: short stacking energy: -206.648 Base-Backbone interact. energy: -0.418 local terms energy: -220.737505 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 0.950000 Total energy: -655.383427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.383427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.383427 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -197.786 Base-Backbone interact. energy: 0.053 local terms energy: -223.779478 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -633.758895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.758895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.758895 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -192.491 Base-Backbone interact. energy: -0.749 local terms energy: -212.880211 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.050000 Total energy: -626.966716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.966716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.966716 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.127 local terms energy: -208.411426 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -535.591986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.591986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591986 (E_RNA) where: Base-Base interactions energy: -351.140 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.123 local terms energy: -184.328666 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -497.710056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.710056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.710056 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -156.617 Base-Backbone interact. energy: -1.015 local terms energy: -158.322189 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -37.003 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -383.060838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.060838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060838 (E_RNA) where: Base-Base interactions energy: -219.396 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.797 local terms energy: -162.868281 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -364.995024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995024 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.447 local terms energy: -133.928590 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -249.835732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.835732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.835732 (E_RNA) where: Base-Base interactions energy: -125.108 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.714 local terms energy: -124.013556 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -170.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.830064 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.990 local terms energy: -96.330783 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -678.963072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.963072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.963072 (E_RNA) where: Base-Base interactions energy: -454.002 where: short stacking energy: -203.226 Base-Backbone interact. energy: 0.223 local terms energy: -225.183386 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -662.396814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.396814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.396814 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -204.027 Base-Backbone interact. energy: -0.826 local terms energy: -208.345240 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -636.976371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.976371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.976371 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -194.485 Base-Backbone interact. energy: -0.425 local terms energy: -208.885203 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -56.003 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -611.971707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.971707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971707 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -174.778 Base-Backbone interact. energy: -1.618 local terms energy: -194.286160 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -523.134089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.134089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.134089 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.422 local terms energy: -179.061219 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -533.234198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.234198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234198 (E_RNA) where: Base-Base interactions energy: -347.850 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.641 local terms energy: -184.742775 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -391.148581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.148581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.148581 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -116.802 Base-Backbone interact. energy: -1.482 local terms energy: -160.610946 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -377.653030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.653030 (E_RNA) where: Base-Base interactions energy: -221.583 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.219 local terms energy: -155.851285 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -248.670051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.670051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.670051 (E_RNA) where: Base-Base interactions energy: -118.892 where: short stacking energy: -75.858 Base-Backbone interact. energy: 4.204 local terms energy: -133.981583 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -191.325199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.325199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.325199 (E_RNA) where: Base-Base interactions energy: -80.730 where: short stacking energy: -52.073 Base-Backbone interact. energy: -0.884 local terms energy: -109.710853 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -687.649933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.649933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.649933 (E_RNA) where: Base-Base interactions energy: -468.683 where: short stacking energy: -204.199 Base-Backbone interact. energy: -1.082 local terms energy: -217.885193 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 0.950000 Total energy: -677.471467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.471467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.471467 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -208.407 Base-Backbone interact. energy: -0.094 local terms energy: -223.057261 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -633.291922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.291922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.291922 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -186.767 Base-Backbone interact. energy: -0.235 local terms energy: -210.150432 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -598.348669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.348669 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -170.163 Base-Backbone interact. energy: 0.790 local terms energy: -191.604720 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -523.566053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566053 (E_RNA) where: Base-Base interactions energy: -354.842 where: short stacking energy: -177.220 Base-Backbone interact. energy: 0.612 local terms energy: -169.336184 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -512.819573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819573 (E_RNA) where: Base-Base interactions energy: -345.432 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.557 local terms energy: -166.830880 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -410.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.749500 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.273 local terms energy: -147.993785 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -363.047727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.047727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.047727 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.286 local terms energy: -162.118910 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -236.333177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.333177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.333177 (E_RNA) where: Base-Base interactions energy: -103.375 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.694 local terms energy: -132.264177 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -184.043577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.043577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.043577 (E_RNA) where: Base-Base interactions energy: -75.488 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.910 local terms energy: -107.645285 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -2.370 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -694.273017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.273017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.273017 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -216.272 Base-Backbone interact. energy: -0.042 local terms energy: -225.930909 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -674.881207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.881207 (E_RNA) where: Base-Base interactions energy: -463.507 where: short stacking energy: -209.473 Base-Backbone interact. energy: -1.545 local terms energy: -209.829512 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -634.925600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.925600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.925600 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -180.955 Base-Backbone interact. energy: -1.198 local terms energy: -199.875177 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -631.649586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.649586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.649586 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -200.632 Base-Backbone interact. energy: -0.140 local terms energy: -206.312741 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.100000 Total energy: -519.084396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084396 (E_RNA) where: Base-Base interactions energy: -337.302 where: short stacking energy: -147.750 Base-Backbone interact. energy: 1.364 local terms energy: -183.146645 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -500.958308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.958308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958308 (E_RNA) where: Base-Base interactions energy: -312.497 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.383 local terms energy: -188.077815 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.200000 Total energy: -383.854188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.854188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854188 (E_RNA) where: Base-Base interactions energy: -223.674 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.550 local terms energy: -159.630679 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -36.565 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -391.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592833 (E_RNA) where: Base-Base interactions energy: -242.788 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.577 local terms energy: -148.227664 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -237.284468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.284468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.284468 (E_RNA) where: Base-Base interactions energy: -114.124 where: short stacking energy: -68.295 Base-Backbone interact. energy: -0.782 local terms energy: -122.378364 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -194.255027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.255027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.255027 (E_RNA) where: Base-Base interactions energy: -73.082 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.632 local terms energy: -120.541371 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -678.120311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.120311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.120311 (E_RNA) where: Base-Base interactions energy: -455.050 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.208 local terms energy: -222.863235 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 0.950000 Total energy: -664.099494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.099494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.099494 (E_RNA) where: Base-Base interactions energy: -452.426 where: short stacking energy: -196.922 Base-Backbone interact. energy: -0.306 local terms energy: -211.367492 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -618.143126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.143126 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -196.161 Base-Backbone interact. energy: -0.011 local terms energy: -210.918652 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -610.861104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.861104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.861104 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -190.031 Base-Backbone interact. energy: -0.331 local terms energy: -211.148475 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.100000 Total energy: -492.215717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.215717 (E_RNA) where: Base-Base interactions energy: -308.557 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.696 local terms energy: -182.962407 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -494.727682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.727682 (E_RNA) where: Base-Base interactions energy: -310.495 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.369 local terms energy: -183.864185 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.200000 Total energy: -374.789307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.789307 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -114.022 Base-Backbone interact. energy: 1.187 local terms energy: -156.735902 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -375.930046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.930046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930046 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.498 local terms energy: -136.036369 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -208.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.023940 (E_RNA) where: Base-Base interactions energy: -79.504 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.172 local terms energy: -128.347169 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -14.759 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -178.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.636287 (E_RNA) where: Base-Base interactions energy: -72.051 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.040 local terms energy: -106.545804 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -2.315 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -669.578371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.578371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.578371 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -198.500 Base-Backbone interact. energy: -0.225 local terms energy: -217.404093 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -677.336950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.336950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.336950 (E_RNA) where: Base-Base interactions energy: -462.136 where: short stacking energy: -203.516 Base-Backbone interact. energy: -1.065 local terms energy: -214.135732 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -657.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.702230 (E_RNA) where: Base-Base interactions energy: -454.258 where: short stacking energy: -198.481 Base-Backbone interact. energy: -0.436 local terms energy: -203.008416 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -611.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.037349 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -178.566 Base-Backbone interact. energy: -0.597 local terms energy: -208.082100 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -477.438089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438089 (E_RNA) where: Base-Base interactions energy: -303.116 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.902 local terms energy: -173.420166 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -497.334862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.334862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334862 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.227 local terms energy: -175.516925 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -38.801 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: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -409.286654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.286654 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -109.054 Base-Backbone interact. energy: 0.883 local terms energy: -151.851964 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -351.351180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.351180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.351180 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -95.237 Base-Backbone interact. energy: 1.268 local terms energy: -141.282904 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -180.721388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.721388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.721388 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -48.760 Base-Backbone interact. energy: -2.126 local terms energy: -118.219031 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -172.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.998036 (E_RNA) where: Base-Base interactions energy: -51.741 where: short stacking energy: -44.911 Base-Backbone interact. energy: -0.733 local terms energy: -120.524130 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: 5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -691.890061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.890061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.890061 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -206.324 Base-Backbone interact. energy: -0.407 local terms energy: -216.086546 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 0.950000 Total energy: -662.125256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.125256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.125256 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -201.172 Base-Backbone interact. energy: -1.680 local terms energy: -216.037150 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -635.289722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.289722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.289722 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -186.487 Base-Backbone interact. energy: -0.581 local terms energy: -196.847506 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -624.404480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.404480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.404480 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -185.707 Base-Backbone interact. energy: -1.387 local terms energy: -201.784646 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -57.040 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -499.364330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364330 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.234 local terms energy: -167.939294 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -474.308280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.308280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.308280 (E_RNA) where: Base-Base interactions energy: -319.525 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.283 local terms energy: -154.500565 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -406.933999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.933999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.933999 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -118.989 Base-Backbone interact. energy: -1.847 local terms energy: -152.873922 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -348.162612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.162612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.162612 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -103.925 Base-Backbone interact. energy: 4.454 local terms energy: -150.176675 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -181.065102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.065102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.065102 (E_RNA) where: Base-Base interactions energy: -73.924 where: short stacking energy: -43.335 Base-Backbone interact. energy: 0.093 local terms energy: -107.233987 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -172.005856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.005856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.005856 (E_RNA) where: Base-Base interactions energy: -53.396 where: short stacking energy: -34.199 Base-Backbone interact. energy: -1.821 local terms energy: -116.788591 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -685.609469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.609469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.609469 (E_RNA) where: Base-Base interactions energy: -468.322 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.621 local terms energy: -216.666049 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 0.950000 Total energy: -660.163847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.163847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.163847 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -195.883 Base-Backbone interact. energy: -0.071 local terms energy: -227.025762 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -639.173898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.173898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.173898 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -189.216 Base-Backbone interact. energy: 0.009 local terms energy: -208.326775 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -609.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.798615 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -178.414 Base-Backbone interact. energy: -0.284 local terms energy: -193.157462 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -55.314 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: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -505.570345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.570345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.570345 (E_RNA) where: Base-Base interactions energy: -330.484 where: short stacking energy: -157.023 Base-Backbone interact. energy: 3.928 local terms energy: -179.013689 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -470.594058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.594058 (E_RNA) where: Base-Base interactions energy: -295.733 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.720 local terms energy: -174.141356 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.200000 Total energy: -386.681810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.681810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.681810 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.106 local terms energy: -160.646685 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -376.672725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672725 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.133 local terms energy: -148.646193 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -194.462979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.462979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.462979 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -53.266 Base-Backbone interact. energy: 0.081 local terms energy: -100.883461 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: 5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -178.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.392986 (E_RNA) where: Base-Base interactions energy: -76.899 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.907 local terms energy: -100.586854 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: 6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -678.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.951276 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -209.929 Base-Backbone interact. energy: -0.298 local terms energy: -218.686830 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -646.509646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.509646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.509646 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -207.947 Base-Backbone interact. energy: -0.232 local terms energy: -208.665553 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -638.230169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230169 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -186.162 Base-Backbone interact. energy: -1.096 local terms energy: -199.174033 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -607.254420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254420 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.401 local terms energy: -192.536432 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -553.715036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715036 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.255 local terms energy: -183.523700 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -466.983363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.983363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983363 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.181 local terms energy: -168.227404 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -367.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437025 (E_RNA) where: Base-Base interactions energy: -222.976 where: short stacking energy: -107.804 Base-Backbone interact. energy: -1.158 local terms energy: -143.302883 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -375.585513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.585513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585513 (E_RNA) where: Base-Base interactions energy: -239.854 where: short stacking energy: -98.307 Base-Backbone interact. energy: -1.497 local terms energy: -134.234145 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -204.303268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.303268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.303268 (E_RNA) where: Base-Base interactions energy: -75.011 where: short stacking energy: -65.656 Base-Backbone interact. energy: 0.979 local terms energy: -130.271106 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -180.714483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.714483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.714483 (E_RNA) where: Base-Base interactions energy: -64.028 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.964 local terms energy: -115.722650 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -675.092087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.092087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.092087 (E_RNA) where: Base-Base interactions energy: -476.464 where: short stacking energy: -197.960 Base-Backbone interact. energy: 0.247 local terms energy: -198.874611 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -685.482313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.482313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.482313 (E_RNA) where: Base-Base interactions energy: -469.877 where: short stacking energy: -216.693 Base-Backbone interact. energy: -1.119 local terms energy: -214.487089 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -633.738598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.738598 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -183.534 Base-Backbone interact. energy: -0.285 local terms energy: -210.674406 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.050000 Total energy: -599.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693386 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -173.411 Base-Backbone interact. energy: 0.582 local terms energy: -199.785571 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -534.008486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.008486 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.123 local terms energy: -193.133338 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.150000 Total energy: -464.866398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.866398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.866398 (E_RNA) where: Base-Base interactions energy: -306.746 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.809 local terms energy: -157.311459 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -27.314 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -383.023025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.023025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.023025 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -128.146 Base-Backbone interact. energy: -0.104 local terms energy: -152.997006 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -29.824 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -368.691918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.691918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.691918 (E_RNA) where: Base-Base interactions energy: -217.861 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.764 local terms energy: -150.066603 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -196.883105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.883105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.883105 (E_RNA) where: Base-Base interactions energy: -92.776 where: short stacking energy: -82.930 Base-Backbone interact. energy: 0.850 local terms energy: -104.957852 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -167.216435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.216435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.216435 (E_RNA) where: Base-Base interactions energy: -67.137 where: short stacking energy: -43.015 Base-Backbone interact. energy: 1.839 local terms energy: -101.918358 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -669.404124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.404124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.404124 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -204.758 Base-Backbone interact. energy: -0.127 local terms energy: -215.950126 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 0.950000 Total energy: -680.158413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.158413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.158413 (E_RNA) where: Base-Base interactions energy: -469.362 where: short stacking energy: -201.050 Base-Backbone interact. energy: -0.156 local terms energy: -210.639981 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -641.252306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.252306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.252306 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -187.325 Base-Backbone interact. energy: -0.658 local terms energy: -206.911286 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -596.065556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065556 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -192.541 Base-Backbone interact. energy: -0.204 local terms energy: -197.796727 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -534.128301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128301 (E_RNA) where: Base-Base interactions energy: -339.148 where: short stacking energy: -172.636 Base-Backbone interact. energy: 1.738 local terms energy: -196.717675 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -478.045722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.045722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045722 (E_RNA) where: Base-Base interactions energy: -316.346 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.881 local terms energy: -160.818489 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -39.419 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -371.850102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.850102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.850102 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.430 local terms energy: -126.779388 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -12.291 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -368.928243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.928243 (E_RNA) where: Base-Base interactions energy: -209.284 where: short stacking energy: -103.973 Base-Backbone interact. energy: 0.436 local terms energy: -160.079697 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -185.291729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.291729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.291729 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.895 local terms energy: -116.653000 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -184.835197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.835197 (E_RNA) where: Base-Base interactions energy: -69.473 where: short stacking energy: -55.089 Base-Backbone interact. energy: -2.892 local terms energy: -112.470238 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -684.857229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.857229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857229 (E_RNA) where: Base-Base interactions energy: -460.410 where: short stacking energy: -209.146 Base-Backbone interact. energy: -0.874 local terms energy: -223.573562 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 0.950000 Total energy: -660.046380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.046380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.046380 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -192.021 Base-Backbone interact. energy: -1.219 local terms energy: -216.668864 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -648.624570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.624570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.624570 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.012 local terms energy: -210.665566 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 1.050000 Total energy: -601.745892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745892 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -178.512 Base-Backbone interact. energy: -0.879 local terms energy: -198.693595 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -520.299361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299361 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.132 local terms energy: -179.112391 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -493.669331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.669331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669331 (E_RNA) where: Base-Base interactions energy: -327.770 where: short stacking energy: -141.482 Base-Backbone interact. energy: 0.483 local terms energy: -166.381742 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -363.521381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.521381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.521381 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -116.068 Base-Backbone interact. energy: -1.209 local terms energy: -147.107662 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -367.254060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.254060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.254060 (E_RNA) where: Base-Base interactions energy: -226.869 where: short stacking energy: -117.348 Base-Backbone interact. energy: 0.157 local terms energy: -140.542949 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -26.003 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: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -198.555759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.555759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.555759 (E_RNA) where: Base-Base interactions energy: -72.309 where: short stacking energy: -56.570 Base-Backbone interact. energy: 0.832 local terms energy: -127.078841 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -175.342020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.342020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.342020 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -48.792 Base-Backbone interact. energy: -0.657 local terms energy: -108.628034 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -673.249739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.249739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.249739 (E_RNA) where: Base-Base interactions energy: -457.062 where: short stacking energy: -203.244 Base-Backbone interact. energy: 0.434 local terms energy: -216.621326 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -666.970612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.970612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.970612 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -213.232 Base-Backbone interact. energy: -0.717 local terms energy: -220.893509 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -638.353222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.353222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.353222 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -188.897 Base-Backbone interact. energy: -0.134 local terms energy: -206.610262 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -600.798061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798061 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -184.175 Base-Backbone interact. energy: -0.315 local terms energy: -189.224862 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -540.159214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159214 (E_RNA) where: Base-Base interactions energy: -351.335 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.144 local terms energy: -188.680595 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.150000 Total energy: -493.246610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.246610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.246610 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -137.016 Base-Backbone interact. energy: -1.061 local terms energy: -175.324159 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -384.663537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.663537 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.370 local terms energy: -170.675330 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -344.173269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.173269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.173269 (E_RNA) where: Base-Base interactions energy: -207.302 where: short stacking energy: -102.239 Base-Backbone interact. energy: -2.212 local terms energy: -134.659468 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -181.406433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.406433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.406433 (E_RNA) where: Base-Base interactions energy: -50.774 where: short stacking energy: -40.799 Base-Backbone interact. energy: 0.319 local terms energy: -130.950617 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -171.932252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.932252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.932252 (E_RNA) where: Base-Base interactions energy: -61.812 where: short stacking energy: -40.664 Base-Backbone interact. energy: 0.803 local terms energy: -110.923351 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: 2.599 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -670.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.101231 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -202.359 Base-Backbone interact. energy: -0.699 local terms energy: -218.878430 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 0.950000 Total energy: -660.535658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.535658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.535658 (E_RNA) where: Base-Base interactions energy: -452.562 where: short stacking energy: -209.780 Base-Backbone interact. energy: 0.740 local terms energy: -208.713159 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -637.607752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.607752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.607752 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -194.918 Base-Backbone interact. energy: -1.164 local terms energy: -202.560266 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -631.939769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.939769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.939769 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -184.968 Base-Backbone interact. energy: -0.689 local terms energy: -199.451320 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -567.540112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540112 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.531 local terms energy: -188.536264 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.150000 Total energy: -494.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517583 (E_RNA) where: Base-Base interactions energy: -317.055 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.713 local terms energy: -176.749732 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -407.878114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.878114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.878114 (E_RNA) where: Base-Base interactions energy: -257.880 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.374 local terms energy: -149.624474 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -333.417618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.417618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.417618 (E_RNA) where: Base-Base interactions energy: -208.063 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.157 local terms energy: -125.197404 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -10.535 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -190.658940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.658940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.658940 (E_RNA) where: Base-Base interactions energy: -78.898 where: short stacking energy: -56.264 Base-Backbone interact. energy: 0.474 local terms energy: -112.235334 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -196.704558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.704558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.704558 (E_RNA) where: Base-Base interactions energy: -112.610 where: short stacking energy: -51.797 Base-Backbone interact. energy: -0.533 local terms energy: -83.561974 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: 12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -676.293690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.293690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.293690 (E_RNA) where: Base-Base interactions energy: -453.649 where: short stacking energy: -202.838 Base-Backbone interact. energy: 0.630 local terms energy: -223.274003 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -61.947 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -652.373494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.373494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.373494 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -194.166 Base-Backbone interact. energy: -1.326 local terms energy: -203.336870 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -643.902632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.902632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.902632 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -184.864 Base-Backbone interact. energy: 0.274 local terms energy: -204.245590 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -602.758382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758382 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -191.379 Base-Backbone interact. energy: -0.225 local terms energy: -186.802548 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -559.403617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403617 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -171.751 Base-Backbone interact. energy: 2.007 local terms energy: -196.993256 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.752 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -484.640912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.640912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.640912 (E_RNA) where: Base-Base interactions energy: -304.483 where: short stacking energy: -141.131 Base-Backbone interact. energy: -1.774 local terms energy: -178.383366 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -398.298466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.298466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.298466 (E_RNA) where: Base-Base interactions energy: -247.981 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.501 local terms energy: -149.816598 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -354.741155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.741155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.741155 (E_RNA) where: Base-Base interactions energy: -213.930 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.365 local terms energy: -140.445439 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -205.394433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.394433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.394433 (E_RNA) where: Base-Base interactions energy: -77.133 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.477 local terms energy: -127.784779 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -200.360438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.360438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.360438 (E_RNA) where: Base-Base interactions energy: -94.915 where: short stacking energy: -38.119 Base-Backbone interact. energy: -0.792 local terms energy: -104.653273 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: 11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -683.331339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.331339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.331339 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -212.212 Base-Backbone interact. energy: -0.212 local terms energy: -219.464312 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -646.114464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.114464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.114464 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -201.791 Base-Backbone interact. energy: -1.308 local terms energy: -220.004695 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.000000 Total energy: -674.672606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.672606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.672606 (E_RNA) where: Base-Base interactions energy: -464.947 where: short stacking energy: -201.097 Base-Backbone interact. energy: -0.955 local terms energy: -208.770502 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.050000 Total energy: -602.707775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707775 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -180.372 Base-Backbone interact. energy: 0.241 local terms energy: -198.472985 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -556.762208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762208 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.069 local terms energy: -187.044902 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -488.506951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.506951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506951 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.409 local terms energy: -175.961369 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -42.935 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -383.841596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.841596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.841596 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.794 local terms energy: -147.198945 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -379.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.774726 (E_RNA) where: Base-Base interactions energy: -226.260 where: short stacking energy: -115.160 Base-Backbone interact. energy: -3.048 local terms energy: -150.467084 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -195.420743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420743 (E_RNA) where: Base-Base interactions energy: -67.214 where: short stacking energy: -63.661 Base-Backbone interact. energy: 6.776 local terms energy: -134.982536 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -177.412984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.412984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.412984 (E_RNA) where: Base-Base interactions energy: -76.262 where: short stacking energy: -53.958 Base-Backbone interact. energy: 0.467 local terms energy: -101.617737 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: 6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -675.993477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.993477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.993477 (E_RNA) where: Base-Base interactions energy: -465.036 where: short stacking energy: -200.875 Base-Backbone interact. energy: 0.458 local terms energy: -211.415251 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -664.802412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.802412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.802412 (E_RNA) where: Base-Base interactions energy: -454.124 where: short stacking energy: -201.407 Base-Backbone interact. energy: -0.726 local terms energy: -209.952862 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -636.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.333364 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -195.920 Base-Backbone interact. energy: 0.547 local terms energy: -219.077088 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -594.988996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988996 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -169.785 Base-Backbone interact. energy: -2.194 local terms energy: -205.738267 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -545.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289194 (E_RNA) where: Base-Base interactions energy: -358.084 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.877 local terms energy: -186.328993 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -438.367215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.367215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.367215 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -129.160 Base-Backbone interact. energy: 2.536 local terms energy: -168.998371 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -452.050877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.050877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.050877 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.617 local terms energy: -164.589087 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -416.087164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.087164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.087164 (E_RNA) where: Base-Base interactions energy: -277.065 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.179 local terms energy: -138.842954 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -30.852 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -193.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.350443 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -61.496 Base-Backbone interact. energy: 0.451 local terms energy: -115.380982 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -188.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.638805 (E_RNA) where: Base-Base interactions energy: -78.937 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.010 local terms energy: -109.692281 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 4.752 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -679.770668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.770668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.770668 (E_RNA) where: Base-Base interactions energy: -473.720 where: short stacking energy: -208.484 Base-Backbone interact. energy: -0.149 local terms energy: -205.901267 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -65.565 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -678.886419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.886419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.886419 (E_RNA) where: Base-Base interactions energy: -463.361 where: short stacking energy: -199.587 Base-Backbone interact. energy: -0.225 local terms energy: -215.300928 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -615.174504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.174504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.174504 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.114 local terms energy: -201.404874 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.050000 Total energy: -619.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.587127 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -189.460 Base-Backbone interact. energy: -0.352 local terms energy: -211.342948 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -63.754 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -540.202173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202173 (E_RNA) where: Base-Base interactions energy: -354.712 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.490 local terms energy: -184.999995 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.150000 Total energy: -395.091727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.091727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.091727 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.592 local terms energy: -155.935985 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -470.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743048 (E_RNA) where: Base-Base interactions energy: -301.917 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.957 local terms energy: -167.868451 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -411.142056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.142056 (E_RNA) where: Base-Base interactions energy: -265.486 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.269 local terms energy: -145.386826 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -183.207947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.207947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.207947 (E_RNA) where: Base-Base interactions energy: -59.421 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.734 local terms energy: -123.052960 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -4.653 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -166.785875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.785875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.785875 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.305 local terms energy: -112.957806 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -682.191307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.191307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.191307 (E_RNA) where: Base-Base interactions energy: -475.507 where: short stacking energy: -217.531 Base-Backbone interact. energy: -0.282 local terms energy: -206.402702 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 0.950000 Total energy: -675.229530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.229530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.229530 (E_RNA) where: Base-Base interactions energy: -456.613 where: short stacking energy: -206.960 Base-Backbone interact. energy: -0.248 local terms energy: -218.368438 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -616.503981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.503981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503981 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -180.048 Base-Backbone interact. energy: -0.307 local terms energy: -201.505454 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -61.647 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.050000 Total energy: -602.202664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.202664 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -191.947 Base-Backbone interact. energy: -0.496 local terms energy: -197.291185 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -531.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227333 (E_RNA) where: Base-Base interactions energy: -334.640 where: short stacking energy: -168.148 Base-Backbone interact. energy: 3.896 local terms energy: -200.484141 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -478.562770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.562770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562770 (E_RNA) where: Base-Base interactions energy: -313.614 where: short stacking energy: -141.202 Base-Backbone interact. energy: -0.567 local terms energy: -164.380875 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -32.709 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -390.748317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.748317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.748317 (E_RNA) where: Base-Base interactions energy: -249.665 where: short stacking energy: -118.903 Base-Backbone interact. energy: -0.370 local terms energy: -140.713176 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -371.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.483966 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.250 local terms energy: -143.632350 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -171.385311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.385311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.385311 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -41.034 Base-Backbone interact. energy: 0.233 local terms energy: -98.066712 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: 6.061 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -173.163377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.163377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.163377 (E_RNA) where: Base-Base interactions energy: -60.664 where: short stacking energy: -58.144 Base-Backbone interact. energy: 0.533 local terms energy: -113.032568 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -672.200852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.200852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.200852 (E_RNA) where: Base-Base interactions energy: -455.478 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.119 local terms energy: -216.604005 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -669.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.568737 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -204.781 Base-Backbone interact. energy: -0.118 local terms energy: -216.292608 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -632.567958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.567958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.567958 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -186.210 Base-Backbone interact. energy: -0.160 local terms energy: -199.254749 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.050000 Total energy: -611.813695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.813695 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -183.404 Base-Backbone interact. energy: -1.109 local terms energy: -196.103270 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -496.066438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066438 (E_RNA) where: Base-Base interactions energy: -319.251 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.899 local terms energy: -175.915966 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -509.995559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.995559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995559 (E_RNA) where: Base-Base interactions energy: -327.937 where: short stacking energy: -158.526 Base-Backbone interact. energy: 1.651 local terms energy: -183.710122 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.200000 Total energy: -431.552002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.552002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.552002 (E_RNA) where: Base-Base interactions energy: -271.698 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.604 local terms energy: -159.249849 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -374.491467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.491467 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -91.294 Base-Backbone interact. energy: -0.592 local terms energy: -137.492043 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -183.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.933345 (E_RNA) where: Base-Base interactions energy: -57.077 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.457 local terms energy: -126.399147 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -2.411 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -183.255564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.255564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.255564 (E_RNA) where: Base-Base interactions energy: -68.090 where: short stacking energy: -57.101 Base-Backbone interact. energy: 3.901 local terms energy: -119.065852 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.736 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -669.155770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.155770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.155770 (E_RNA) where: Base-Base interactions energy: -453.684 where: short stacking energy: -211.354 Base-Backbone interact. energy: -0.720 local terms energy: -214.751397 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -64.574 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: 255 Temperature: 0.950000 Total energy: -680.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.938072 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -191.013 Base-Backbone interact. energy: -0.237 local terms energy: -227.137105 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -629.419669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419669 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -184.434 Base-Backbone interact. energy: -1.909 local terms energy: -199.533888 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -608.745176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.745176 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -186.061 Base-Backbone interact. energy: -0.182 local terms energy: -198.429920 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.100000 Total energy: -517.205200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205200 (E_RNA) where: Base-Base interactions energy: -341.847 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.318 local terms energy: -175.040744 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.343 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -470.844293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844293 (E_RNA) where: Base-Base interactions energy: -311.038 where: short stacking energy: -135.129 Base-Backbone interact. energy: -1.615 local terms energy: -158.191635 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -30.534 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -496.530946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.530946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530946 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -152.451 Base-Backbone interact. energy: 0.141 local terms energy: -174.670947 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -379.798410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.798410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.798410 (E_RNA) where: Base-Base interactions energy: -233.318 where: short stacking energy: -111.048 Base-Backbone interact. energy: 0.903 local terms energy: -147.383690 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -181.101395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.101395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.101395 (E_RNA) where: Base-Base interactions energy: -60.794 where: short stacking energy: -56.356 Base-Backbone interact. energy: 0.240 local terms energy: -120.546887 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -160.117132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.117132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.117132 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -38.821 Base-Backbone interact. energy: -1.703 local terms energy: -108.896812 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: 9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -668.285646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.285646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.285646 (E_RNA) where: Base-Base interactions energy: -451.774 where: short stacking energy: -186.860 Base-Backbone interact. energy: -0.614 local terms energy: -215.898018 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 0.950000 Total energy: -666.167056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.167056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.167056 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.151 local terms energy: -227.121214 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -60.949 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -612.372375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.372375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.372375 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -185.724 Base-Backbone interact. energy: -0.854 local terms energy: -207.089166 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -625.200734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.200734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.200734 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -190.286 Base-Backbone interact. energy: -0.116 local terms energy: -210.958916 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -62.752 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -517.838122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.838122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838122 (E_RNA) where: Base-Base interactions energy: -333.590 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.323 local terms energy: -183.925117 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.150000 Total energy: -436.105986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.105986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.105986 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.763 local terms energy: -171.419236 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -486.679774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679774 (E_RNA) where: Base-Base interactions energy: -310.404 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.880 local terms energy: -175.395521 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -385.631830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631830 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -124.467 Base-Backbone interact. energy: 0.644 local terms energy: -141.692884 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -180.103978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.103978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.103978 (E_RNA) where: Base-Base interactions energy: -69.773 where: short stacking energy: -46.763 Base-Backbone interact. energy: -1.470 local terms energy: -108.861646 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -183.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.777150 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -53.571 Base-Backbone interact. energy: -1.767 local terms energy: -121.837732 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -688.197041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.197041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.197041 (E_RNA) where: Base-Base interactions energy: -469.611 where: short stacking energy: -206.272 Base-Backbone interact. energy: -0.263 local terms energy: -218.322484 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 0.950000 Total energy: -664.945627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.945627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.945627 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -199.068 Base-Backbone interact. energy: -0.587 local terms energy: -229.659225 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -626.142607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.142607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.142607 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -201.676 Base-Backbone interact. energy: 5.366 local terms energy: -203.021315 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -627.427121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.427121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.427121 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -191.857 Base-Backbone interact. energy: -1.133 local terms energy: -202.959762 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -507.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669629 (E_RNA) where: Base-Base interactions energy: -327.864 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.931 local terms energy: -178.875393 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -516.304044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304044 (E_RNA) where: Base-Base interactions energy: -336.028 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.535 local terms energy: -179.740309 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -419.431965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.431965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.431965 (E_RNA) where: Base-Base interactions energy: -241.473 where: short stacking energy: -119.512 Base-Backbone interact. energy: 2.362 local terms energy: -180.320520 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -420.126752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.126752 (E_RNA) where: Base-Base interactions energy: -271.459 where: short stacking energy: -117.818 Base-Backbone interact. energy: -1.162 local terms energy: -147.506052 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -194.466658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.466658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.466658 (E_RNA) where: Base-Base interactions energy: -77.505 where: short stacking energy: -73.630 Base-Backbone interact. energy: 1.683 local terms energy: -118.645143 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -172.516410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.516410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516410 (E_RNA) where: Base-Base interactions energy: -50.900 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.389 local terms energy: -121.227712 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: 1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -694.711853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.711853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.711853 (E_RNA) where: Base-Base interactions energy: -466.743 where: short stacking energy: -209.753 Base-Backbone interact. energy: -0.175 local terms energy: -227.794066 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -675.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.056505 (E_RNA) where: Base-Base interactions energy: -467.630 where: short stacking energy: -212.857 Base-Backbone interact. energy: -0.951 local terms energy: -206.476209 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -633.748773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.748773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.748773 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -190.463 Base-Backbone interact. energy: -0.204 local terms energy: -205.818748 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -597.110095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110095 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -189.824 Base-Backbone interact. energy: 0.824 local terms energy: -190.265848 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -60.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -514.665331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.665331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.665331 (E_RNA) where: Base-Base interactions energy: -330.858 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.290 local terms energy: -183.516969 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -473.995448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.995448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995448 (E_RNA) where: Base-Base interactions energy: -305.241 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.705 local terms energy: -168.049059 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -37.489 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -416.005458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.005458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.005458 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.568 local terms energy: -163.029893 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -368.908454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908454 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.627 local terms energy: -143.521460 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -183.229778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.229778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.229778 (E_RNA) where: Base-Base interactions energy: -73.482 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.470 local terms energy: -109.278440 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -173.625495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.625495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.625495 (E_RNA) where: Base-Base interactions energy: -67.409 where: short stacking energy: -60.563 Base-Backbone interact. energy: 1.321 local terms energy: -107.538131 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -680.490306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.490306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.490306 (E_RNA) where: Base-Base interactions energy: -467.180 where: short stacking energy: -206.434 Base-Backbone interact. energy: -1.409 local terms energy: -211.901254 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -656.536828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.536828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.536828 (E_RNA) where: Base-Base interactions energy: -452.663 where: short stacking energy: -195.545 Base-Backbone interact. energy: -0.065 local terms energy: -203.808661 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -57.082 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: 259 Temperature: 1.000000 Total energy: -666.817939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.817939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.817939 (E_RNA) where: Base-Base interactions energy: -457.440 where: short stacking energy: -211.493 Base-Backbone interact. energy: -0.425 local terms energy: -208.952518 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -575.559878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.559878 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.700 local terms energy: -188.092849 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -518.870109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870109 (E_RNA) where: Base-Base interactions energy: -320.883 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.100 local terms energy: -197.887534 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -53.615 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: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -483.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053222 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.165 local terms energy: -181.540043 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -40.003 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -427.466367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.466367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.466367 (E_RNA) where: Base-Base interactions energy: -279.305 where: short stacking energy: -117.093 Base-Backbone interact. energy: 0.117 local terms energy: -148.278155 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -27.062 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -358.181320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.181320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181320 (E_RNA) where: Base-Base interactions energy: -230.853 where: short stacking energy: -104.059 Base-Backbone interact. energy: 4.100 local terms energy: -131.428682 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -174.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.347831 (E_RNA) where: Base-Base interactions energy: -61.472 where: short stacking energy: -56.125 Base-Backbone interact. energy: 2.909 local terms energy: -115.784625 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -183.818530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.818530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.818530 (E_RNA) where: Base-Base interactions energy: -72.060 where: short stacking energy: -45.211 Base-Backbone interact. energy: -1.119 local terms energy: -110.638842 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: 5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -667.085635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.085635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.085635 (E_RNA) where: Base-Base interactions energy: -457.194 where: short stacking energy: -196.941 Base-Backbone interact. energy: -0.408 local terms energy: -209.484068 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -58.262 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -658.002274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.002274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.002274 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -199.841 Base-Backbone interact. energy: 0.127 local terms energy: -213.312358 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -62.935 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -664.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.137323 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -200.383 Base-Backbone interact. energy: -1.558 local terms energy: -207.059728 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.050000 Total energy: -595.675837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675837 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.853 local terms energy: -197.024601 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -527.452769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452769 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -165.406 Base-Backbone interact. energy: 0.001 local terms energy: -198.631967 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -479.411461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411461 (E_RNA) where: Base-Base interactions energy: -306.573 where: short stacking energy: -131.819 Base-Backbone interact. energy: 2.039 local terms energy: -174.876849 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -408.439955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.439955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.439955 (E_RNA) where: Base-Base interactions energy: -248.783 where: short stacking energy: -117.010 Base-Backbone interact. energy: 0.901 local terms energy: -160.558515 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -361.958573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958573 (E_RNA) where: Base-Base interactions energy: -212.951 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.464 local terms energy: -148.543416 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -20.920 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -197.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.716301 (E_RNA) where: Base-Base interactions energy: -94.269 where: short stacking energy: -68.788 Base-Backbone interact. energy: -2.717 local terms energy: -100.729774 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -178.875015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.875015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.875015 (E_RNA) where: Base-Base interactions energy: -59.748 where: short stacking energy: -50.878 Base-Backbone interact. energy: -1.192 local terms energy: -117.934592 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -7.718 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -688.292038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.292038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.292038 (E_RNA) where: Base-Base interactions energy: -464.011 where: short stacking energy: -213.071 Base-Backbone interact. energy: -0.910 local terms energy: -223.371052 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -64.028 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -659.746853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.746853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.746853 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.189 local terms energy: -205.358501 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -58.615 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -636.216944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.216944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.216944 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -191.686 Base-Backbone interact. energy: -0.531 local terms energy: -197.830197 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.050000 Total energy: -585.277783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277783 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -177.730 Base-Backbone interact. energy: 0.910 local terms energy: -185.902120 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.718 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -521.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.113972 (E_RNA) where: Base-Base interactions energy: -340.553 where: short stacking energy: -162.048 Base-Backbone interact. energy: 2.466 local terms energy: -183.027236 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -440.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344289 (E_RNA) where: Base-Base interactions energy: -271.870 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.128 local terms energy: -168.346296 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -472.924800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924800 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.407 local terms energy: -162.071903 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -376.732347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.732347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.732347 (E_RNA) where: Base-Base interactions energy: -214.732 where: short stacking energy: -118.269 Base-Backbone interact. energy: -1.043 local terms energy: -160.957612 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -174.068337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.068337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.068337 (E_RNA) where: Base-Base interactions energy: -54.122 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.351 local terms energy: -119.595420 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -173.945356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.945356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.945356 (E_RNA) where: Base-Base interactions energy: -63.402 where: short stacking energy: -54.520 Base-Backbone interact. energy: 1.764 local terms energy: -112.307393 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -680.055677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.055677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.055677 (E_RNA) where: Base-Base interactions energy: -456.679 where: short stacking energy: -213.564 Base-Backbone interact. energy: -0.438 local terms energy: -222.938571 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -665.821889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.821889 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -206.251 Base-Backbone interact. energy: -1.994 local terms energy: -218.653097 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -620.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.869193 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -185.845 Base-Backbone interact. energy: -0.146 local terms energy: -204.705645 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -564.940903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940903 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.193 local terms energy: -188.423863 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -527.842363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.842363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842363 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.945 local terms energy: -182.369839 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -481.672379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.672379 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -144.829 Base-Backbone interact. energy: -1.380 local terms energy: -176.810665 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -448.681068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.681068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.681068 (E_RNA) where: Base-Base interactions energy: -291.060 where: short stacking energy: -131.261 Base-Backbone interact. energy: -2.311 local terms energy: -155.309989 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -326.289007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.289007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289007 (E_RNA) where: Base-Base interactions energy: -193.642 where: short stacking energy: -97.143 Base-Backbone interact. energy: -1.174 local terms energy: -131.472581 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -19.974 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -195.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561388 (E_RNA) where: Base-Base interactions energy: -77.124 where: short stacking energy: -66.320 Base-Backbone interact. energy: -1.625 local terms energy: -116.812110 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -185.148332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.148332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.148332 (E_RNA) where: Base-Base interactions energy: -78.438 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.523 local terms energy: -106.186635 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -686.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.510027 (E_RNA) where: Base-Base interactions energy: -458.255 where: short stacking energy: -207.432 Base-Backbone interact. energy: -0.397 local terms energy: -227.858547 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -66.284 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -662.651612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.651612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.651612 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -191.460 Base-Backbone interact. energy: -0.071 local terms energy: -212.684572 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -631.663453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.663453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.663453 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -189.899 Base-Backbone interact. energy: -0.292 local terms energy: -200.664701 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -57.555 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -555.913538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913538 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -165.556 Base-Backbone interact. energy: 0.047 local terms energy: -177.864123 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -536.765900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765900 (E_RNA) where: Base-Base interactions energy: -344.316 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.208 local terms energy: -192.241802 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -477.854224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.854224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854224 (E_RNA) where: Base-Base interactions energy: -304.772 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.855 local terms energy: -172.226875 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -476.159875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.159875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159875 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.935 local terms energy: -165.130329 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -321.639892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.639892 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -79.706 Base-Backbone interact. energy: -1.160 local terms energy: -132.445153 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -9.663 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -192.750538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.750538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.750538 (E_RNA) where: Base-Base interactions energy: -74.385 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.347 local terms energy: -118.018390 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -173.016297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.016297 (E_RNA) where: Base-Base interactions energy: -62.910 where: short stacking energy: -56.967 Base-Backbone interact. energy: -1.209 local terms energy: -108.896631 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -693.429483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.429483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.429483 (E_RNA) where: Base-Base interactions energy: -465.452 where: short stacking energy: -205.810 Base-Backbone interact. energy: -1.775 local terms energy: -226.202199 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -670.116964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.116964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.116964 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -207.716 Base-Backbone interact. energy: -0.172 local terms energy: -222.413752 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -637.211202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.211202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.211202 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -193.060 Base-Backbone interact. energy: -1.433 local terms energy: -205.771841 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -543.131755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131755 (E_RNA) where: Base-Base interactions energy: -361.259 where: short stacking energy: -162.126 Base-Backbone interact. energy: -1.404 local terms energy: -180.468054 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -547.871764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871764 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -176.761 Base-Backbone interact. energy: 0.105 local terms energy: -186.358454 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.062 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -487.488615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488615 (E_RNA) where: Base-Base interactions energy: -333.226 where: short stacking energy: -140.273 Base-Backbone interact. energy: 3.153 local terms energy: -157.414995 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -462.655836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655836 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.873 local terms energy: -154.489441 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -40.442 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -368.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.029422 (E_RNA) where: Base-Base interactions energy: -223.089 where: short stacking energy: -117.642 Base-Backbone interact. energy: 1.126 local terms energy: -146.066561 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -190.871738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.871738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.871738 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -56.980 Base-Backbone interact. energy: -1.890 local terms energy: -107.184566 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -165.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.844863 (E_RNA) where: Base-Base interactions energy: -57.392 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.540 local terms energy: -107.912305 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: 8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -681.575571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.575571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.575571 (E_RNA) where: Base-Base interactions energy: -452.971 where: short stacking energy: -209.150 Base-Backbone interact. energy: -1.403 local terms energy: -227.201878 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -65.764 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -651.827590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.827590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.827590 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -193.487 Base-Backbone interact. energy: -3.111 local terms energy: -214.293681 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -655.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.413012 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -214.080 Base-Backbone interact. energy: -0.793 local terms energy: -220.987019 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -551.772144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.772144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772144 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.370 local terms energy: -178.190349 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -532.606948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606948 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.368 local terms energy: -195.670130 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -486.062442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.062442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.062442 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.615 local terms energy: -163.228504 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -484.324791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.324791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324791 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -144.927 Base-Backbone interact. energy: 0.292 local terms energy: -176.157830 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -42.046 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -359.359923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359923 (E_RNA) where: Base-Base interactions energy: -222.931 where: short stacking energy: -103.377 Base-Backbone interact. energy: -0.501 local terms energy: -135.927387 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -180.694372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694372 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.024 local terms energy: -122.802063 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -2.682 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -187.789141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.789141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.789141 (E_RNA) where: Base-Base interactions energy: -57.877 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.583 local terms energy: -129.328853 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -667.612443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.612443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.612443 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -196.775 Base-Backbone interact. energy: -0.825 local terms energy: -217.422777 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -56.609 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -657.403282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.403282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.403282 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.328 local terms energy: -222.281204 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -637.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.458423 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.531 local terms energy: -209.391339 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -59.564 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -571.785961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.785961 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.204 local terms energy: -200.273201 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.100000 Total energy: -508.422361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.422361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.422361 (E_RNA) where: Base-Base interactions energy: -329.715 where: short stacking energy: -168.963 Base-Backbone interact. energy: -1.064 local terms energy: -177.643653 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.150000 Total energy: -538.913378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913378 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -171.378 Base-Backbone interact. energy: -1.235 local terms energy: -156.543856 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -456.194650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.194650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.194650 (E_RNA) where: Base-Base interactions energy: -303.893 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.238 local terms energy: -152.063181 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -340.751995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.751995 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -97.459 Base-Backbone interact. energy: 2.056 local terms energy: -153.787160 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -202.384677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.384677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384677 (E_RNA) where: Base-Base interactions energy: -88.273 where: short stacking energy: -49.086 Base-Backbone interact. energy: 0.524 local terms energy: -114.635284 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -154.976883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.976883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.976883 (E_RNA) where: Base-Base interactions energy: -48.907 where: short stacking energy: -31.904 Base-Backbone interact. energy: -1.004 local terms energy: -105.066121 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: 16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -686.645517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.645517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.645517 (E_RNA) where: Base-Base interactions energy: -463.927 where: short stacking energy: -207.732 Base-Backbone interact. energy: -1.187 local terms energy: -221.531281 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -660.307409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.307409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.307409 (E_RNA) where: Base-Base interactions energy: -445.577 where: short stacking energy: -212.490 Base-Backbone interact. energy: 0.001 local terms energy: -214.731085 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -69.754 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -643.176428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.176428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.176428 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -196.004 Base-Backbone interact. energy: -0.178 local terms energy: -213.073921 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.050000 Total energy: -524.218353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.218353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218353 (E_RNA) where: Base-Base interactions energy: -341.646 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.239 local terms energy: -182.332759 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -522.747944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.747944 (E_RNA) where: Base-Base interactions energy: -333.848 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.650 local terms energy: -188.250439 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -47.941 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -530.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492358 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -163.442 Base-Backbone interact. energy: 0.984 local terms energy: -163.071092 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -44.476 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -474.861648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.861648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861648 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -141.588 Base-Backbone interact. energy: -1.127 local terms energy: -149.564356 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -341.801936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801936 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.577 local terms energy: -137.051894 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -21.070 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -183.409674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.409674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.409674 (E_RNA) where: Base-Base interactions energy: -73.470 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.607 local terms energy: -109.332051 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -164.526869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.526869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.526869 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -50.195 Base-Backbone interact. energy: -0.008 local terms energy: -109.272992 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: 14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -676.903644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.903644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.903644 (E_RNA) where: Base-Base interactions energy: -464.238 where: short stacking energy: -202.518 Base-Backbone interact. energy: 1.618 local terms energy: -214.284137 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -650.160610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.160610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.160610 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -207.112 Base-Backbone interact. energy: -0.145 local terms energy: -218.721647 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -623.840089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.840089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.840089 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -182.673 Base-Backbone interact. energy: 1.293 local terms energy: -190.789103 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -52.086 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: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -527.717904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717904 (E_RNA) where: Base-Base interactions energy: -335.466 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.380 local terms energy: -191.871644 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -557.971778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.971778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.971778 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.662 local terms energy: -178.861365 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.154 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -514.146718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.146718 (E_RNA) where: Base-Base interactions energy: -336.107 where: short stacking energy: -179.391 Base-Backbone interact. energy: -0.417 local terms energy: -177.622803 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -55.195 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -467.956213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.956213 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.362 local terms energy: -160.636679 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -379.487401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.487401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.487401 (E_RNA) where: Base-Base interactions energy: -234.888 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.934 local terms energy: -143.664726 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -194.181993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.181993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.181993 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -57.238 Base-Backbone interact. energy: -1.781 local terms energy: -115.520756 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -177.162369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.162369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162369 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -53.332 Base-Backbone interact. energy: -1.371 local terms energy: -106.050218 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: 6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -675.736723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.736723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.736723 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -212.618 Base-Backbone interact. energy: -0.782 local terms energy: -215.346494 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -653.339814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.339814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.339814 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -202.480 Base-Backbone interact. energy: 1.144 local terms energy: -209.498037 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -629.615855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.615855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.615855 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -190.477 Base-Backbone interact. energy: -0.125 local terms energy: -211.624665 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.050000 Total energy: -575.360652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360652 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.512 local terms energy: -191.172686 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.100000 Total energy: -528.068023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.068023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.068023 (E_RNA) where: Base-Base interactions energy: -343.912 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.158 local terms energy: -183.997721 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -499.720614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.720614 (E_RNA) where: Base-Base interactions energy: -342.390 where: short stacking energy: -153.280 Base-Backbone interact. energy: -1.735 local terms energy: -155.595933 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -481.075981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075981 (E_RNA) where: Base-Base interactions energy: -326.220 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.868 local terms energy: -153.988016 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -377.666209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.666209 (E_RNA) where: Base-Base interactions energy: -220.008 where: short stacking energy: -113.884 Base-Backbone interact. energy: 0.974 local terms energy: -158.632400 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -180.323417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.323417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.323417 (E_RNA) where: Base-Base interactions energy: -67.278 where: short stacking energy: -57.760 Base-Backbone interact. energy: 0.096 local terms energy: -113.141822 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: 1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -171.904944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.904944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.904944 (E_RNA) where: Base-Base interactions energy: -43.644 where: short stacking energy: -42.805 Base-Backbone interact. energy: -0.405 local terms energy: -127.856099 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: 3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -659.474203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.474203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.474203 (E_RNA) where: Base-Base interactions energy: -452.157 where: short stacking energy: -197.159 Base-Backbone interact. energy: -0.121 local terms energy: -207.196441 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -682.139594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.139594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.139594 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -207.829 Base-Backbone interact. energy: -1.204 local terms energy: -226.549176 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -69.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -654.745865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.745865 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -195.332 Base-Backbone interact. energy: -0.527 local terms energy: -214.890950 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.660127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660127 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.523 local terms energy: -196.045812 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -527.646594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.646594 (E_RNA) where: Base-Base interactions energy: -338.757 where: short stacking energy: -158.196 Base-Backbone interact. energy: 0.315 local terms energy: -189.203983 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -538.176948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176948 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.497 local terms energy: -176.652132 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -490.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.284992 (E_RNA) where: Base-Base interactions energy: -330.081 where: short stacking energy: -148.079 Base-Backbone interact. energy: 2.514 local terms energy: -162.718460 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -369.369750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.369750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.369750 (E_RNA) where: Base-Base interactions energy: -204.418 where: short stacking energy: -107.014 Base-Backbone interact. energy: 0.369 local terms energy: -165.321082 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -213.718891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.718891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.718891 (E_RNA) where: Base-Base interactions energy: -98.324 where: short stacking energy: -56.211 Base-Backbone interact. energy: 0.607 local terms energy: -116.001550 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -183.084195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.084195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.084195 (E_RNA) where: Base-Base interactions energy: -59.442 where: short stacking energy: -57.307 Base-Backbone interact. energy: 0.505 local terms energy: -124.147320 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -652.748043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.748043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.748043 (E_RNA) where: Base-Base interactions energy: -451.148 where: short stacking energy: -195.484 Base-Backbone interact. energy: -0.459 local terms energy: -201.140219 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -652.436010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.436010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.436010 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -193.272 Base-Backbone interact. energy: 0.104 local terms energy: -216.780463 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -657.783570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.783570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.783570 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -197.440 Base-Backbone interact. energy: -0.303 local terms energy: -215.319267 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.050000 Total energy: -564.336545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336545 (E_RNA) where: Base-Base interactions energy: -374.398 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.891 local terms energy: -189.047191 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -538.901871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901871 (E_RNA) where: Base-Base interactions energy: -362.287 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.682 local terms energy: -175.933620 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -519.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687192 (E_RNA) where: Base-Base interactions energy: -345.736 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.524 local terms energy: -173.426908 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -478.488693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.488693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.488693 (E_RNA) where: Base-Base interactions energy: -319.406 where: short stacking energy: -154.406 Base-Backbone interact. energy: -1.387 local terms energy: -157.695469 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -372.432722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.432722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.432722 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.783 local terms energy: -151.975056 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -29.262 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -176.279318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.279318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.279318 (E_RNA) where: Base-Base interactions energy: -60.839 where: short stacking energy: -48.964 Base-Backbone interact. energy: -1.233 local terms energy: -114.207340 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -199.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.926942 (E_RNA) where: Base-Base interactions energy: -91.374 where: short stacking energy: -71.855 Base-Backbone interact. energy: 1.123 local terms energy: -109.675865 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -662.137706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.137706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.137706 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -210.420 Base-Backbone interact. energy: -0.686 local terms energy: -200.933712 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -648.339561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.339561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.339561 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.793 local terms energy: -203.176678 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -652.869717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.869717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.869717 (E_RNA) where: Base-Base interactions energy: -444.639 where: short stacking energy: -201.841 Base-Backbone interact. energy: -1.014 local terms energy: -207.217140 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -58.897 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -583.243580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243580 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.328 local terms energy: -182.453577 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -551.285303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285303 (E_RNA) where: Base-Base interactions energy: -347.667 where: short stacking energy: -152.475 Base-Backbone interact. energy: 0.663 local terms energy: -204.281100 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -501.039576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039576 (E_RNA) where: Base-Base interactions energy: -317.100 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.665 local terms energy: -183.274428 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -46.905 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -464.365904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365904 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -141.300 Base-Backbone interact. energy: -1.408 local terms energy: -147.637650 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -387.584217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.584217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.584217 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.339 local terms energy: -132.606901 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -29.266 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -183.845227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.845227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.845227 (E_RNA) where: Base-Base interactions energy: -62.531 where: short stacking energy: -48.421 Base-Backbone interact. energy: 0.718 local terms energy: -122.032455 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -163.688041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.688041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.688041 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.288 local terms energy: -93.511843 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: 2.070 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -667.586121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.586121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.586121 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -209.144 Base-Backbone interact. energy: 0.029 local terms energy: -216.030991 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -651.359544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.359544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.359544 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -195.651 Base-Backbone interact. energy: -0.188 local terms energy: -212.284670 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -656.501818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.501818 (E_RNA) where: Base-Base interactions energy: -463.751 where: short stacking energy: -207.690 Base-Backbone interact. energy: -0.536 local terms energy: -192.214812 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -61.535 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -553.402396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402396 (E_RNA) where: Base-Base interactions energy: -365.803 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.335 local terms energy: -187.263715 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -557.593011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593011 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -167.142 Base-Backbone interact. energy: 0.015 local terms energy: -179.050690 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -493.198886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.198886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198886 (E_RNA) where: Base-Base interactions energy: -327.171 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.868 local terms energy: -165.159370 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -397.723792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.723792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723792 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.440 local terms energy: -162.260336 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -366.247706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.247706 (E_RNA) where: Base-Base interactions energy: -231.065 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.939 local terms energy: -134.244042 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -178.528159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.528159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.528159 (E_RNA) where: Base-Base interactions energy: -76.537 where: short stacking energy: -47.691 Base-Backbone interact. energy: 0.553 local terms energy: -102.544403 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -4.080 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -171.997888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.997888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.997888 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -52.807 Base-Backbone interact. energy: -1.327 local terms energy: -110.930809 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: 7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -659.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.122102 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -198.009 Base-Backbone interact. energy: -0.197 local terms energy: -216.149209 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -642.900967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900967 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -192.490 Base-Backbone interact. energy: -0.278 local terms energy: -211.102803 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -676.508329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.508329 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -207.852 Base-Backbone interact. energy: -0.462 local terms energy: -221.625359 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -553.700950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700950 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -176.662 Base-Backbone interact. energy: -0.398 local terms energy: -180.615291 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.100000 Total energy: -523.087550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.087550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087550 (E_RNA) where: Base-Base interactions energy: -341.386 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.658 local terms energy: -181.044136 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -549.999173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999173 (E_RNA) where: Base-Base interactions energy: -349.706 where: short stacking energy: -163.758 Base-Backbone interact. energy: -2.463 local terms energy: -197.829726 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.200000 Total energy: -415.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.211343 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.626 local terms energy: -164.173438 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -389.473788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473788 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -121.014 Base-Backbone interact. energy: 0.279 local terms energy: -138.781932 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -194.547298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.547298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.547298 (E_RNA) where: Base-Base interactions energy: -59.255 where: short stacking energy: -59.002 Base-Backbone interact. energy: -1.115 local terms energy: -134.177246 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -174.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.379847 (E_RNA) where: Base-Base interactions energy: -63.230 where: short stacking energy: -54.830 Base-Backbone interact. energy: 1.389 local terms energy: -112.538885 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -678.267749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.267749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.267749 (E_RNA) where: Base-Base interactions energy: -477.250 where: short stacking energy: -209.763 Base-Backbone interact. energy: -0.068 local terms energy: -200.949804 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 0.950000 Total energy: -677.218413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.218413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.218413 (E_RNA) where: Base-Base interactions energy: -458.342 where: short stacking energy: -212.105 Base-Backbone interact. energy: -1.109 local terms energy: -217.767042 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -634.446214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.446214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.446214 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -201.446 Base-Backbone interact. energy: -0.008 local terms energy: -211.558743 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -529.309370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309370 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.212 local terms energy: -195.194324 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -525.522201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.522201 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.330 local terms energy: -186.092090 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -520.556408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.556408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556408 (E_RNA) where: Base-Base interactions energy: -349.053 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.964 local terms energy: -170.539161 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.200000 Total energy: -386.464276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.464276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.464276 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.852 local terms energy: -157.205644 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -406.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.055226 (E_RNA) where: Base-Base interactions energy: -252.883 where: short stacking energy: -108.351 Base-Backbone interact. energy: -1.273 local terms energy: -151.899577 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -189.955622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.955622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.955622 (E_RNA) where: Base-Base interactions energy: -73.778 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.274 local terms energy: -115.903734 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -187.335889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.335889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.335889 (E_RNA) where: Base-Base interactions energy: -65.017 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.776 local terms energy: -121.543073 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -687.608173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.608173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.608173 (E_RNA) where: Base-Base interactions energy: -459.851 where: short stacking energy: -223.222 Base-Backbone interact. energy: -0.397 local terms energy: -227.360198 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -664.646154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.646154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.646154 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -194.421 Base-Backbone interact. energy: -0.126 local terms energy: -213.110629 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -629.124135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.124135 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -196.121 Base-Backbone interact. energy: -1.066 local terms energy: -204.727417 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -542.536147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.536147 (E_RNA) where: Base-Base interactions energy: -343.452 where: short stacking energy: -175.748 Base-Backbone interact. energy: 0.770 local terms energy: -199.854237 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -53.266 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714559 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -178.763 Base-Backbone interact. energy: -0.800 local terms energy: -184.928503 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -498.031434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.031434 (E_RNA) where: Base-Base interactions energy: -325.479 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.043 local terms energy: -172.508712 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.074 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -396.696418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.696418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.696418 (E_RNA) where: Base-Base interactions energy: -254.693 where: short stacking energy: -107.672 Base-Backbone interact. energy: -2.333 local terms energy: -139.669863 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -372.268757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.268757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.268757 (E_RNA) where: Base-Base interactions energy: -218.380 where: short stacking energy: -115.100 Base-Backbone interact. energy: -0.534 local terms energy: -153.354647 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -183.589891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.589891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.589891 (E_RNA) where: Base-Base interactions energy: -83.265 where: short stacking energy: -50.388 Base-Backbone interact. energy: -1.091 local terms energy: -99.234009 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -186.922018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.922018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.922018 (E_RNA) where: Base-Base interactions energy: -84.244 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.688 local terms energy: -101.989183 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -686.081599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.081599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.081599 (E_RNA) where: Base-Base interactions energy: -458.784 where: short stacking energy: -207.243 Base-Backbone interact. energy: -1.041 local terms energy: -226.256394 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -652.647474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.647474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.647474 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -195.175 Base-Backbone interact. energy: -0.226 local terms energy: -205.421352 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.000000 Total energy: -643.064589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.064589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.064589 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -194.442 Base-Backbone interact. energy: -0.371 local terms energy: -204.178521 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.050000 Total energy: -615.196463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196463 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -192.345 Base-Backbone interact. energy: -1.698 local terms energy: -204.230221 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -57.357 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -535.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110225 (E_RNA) where: Base-Base interactions energy: -322.947 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.231 local terms energy: -211.932378 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -490.004419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.004419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.004419 (E_RNA) where: Base-Base interactions energy: -307.580 where: short stacking energy: -144.426 Base-Backbone interact. energy: -1.033 local terms energy: -181.391108 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -393.564136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.564136 (E_RNA) where: Base-Base interactions energy: -238.339 where: short stacking energy: -111.570 Base-Backbone interact. energy: 0.416 local terms energy: -155.640938 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -360.922129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.922129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.922129 (E_RNA) where: Base-Base interactions energy: -208.139 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.472 local terms energy: -152.311377 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -222.528818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.528818 (E_RNA) where: Base-Base interactions energy: -100.232 where: short stacking energy: -58.241 Base-Backbone interact. energy: 0.579 local terms energy: -122.875549 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -178.479241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.479241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.479241 (E_RNA) where: Base-Base interactions energy: -59.927 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.454 local terms energy: -118.098116 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: 5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -680.412211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.412211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.412211 (E_RNA) where: Base-Base interactions energy: -455.437 where: short stacking energy: -208.899 Base-Backbone interact. energy: -0.006 local terms energy: -224.968646 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -643.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.233155 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -197.201 Base-Backbone interact. energy: -0.720 local terms energy: -210.530567 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -642.450269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.450269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.450269 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.194 local terms energy: -213.785111 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.050000 Total energy: -595.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971572 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.907 local terms energy: -189.493123 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -516.060641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.060641 (E_RNA) where: Base-Base interactions energy: -326.640 where: short stacking energy: -175.930 Base-Backbone interact. energy: -1.135 local terms energy: -188.285789 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -558.099635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099635 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -167.473 Base-Backbone interact. energy: -1.126 local terms energy: -198.504210 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -447.538130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.538130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.538130 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -133.580 Base-Backbone interact. energy: 0.564 local terms energy: -162.890870 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -362.904100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.904100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.904100 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.470 local terms energy: -155.246029 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -177.994267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.994267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.994267 (E_RNA) where: Base-Base interactions energy: -56.883 where: short stacking energy: -51.276 Base-Backbone interact. energy: 1.925 local terms energy: -123.036964 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -180.462522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.462522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.462522 (E_RNA) where: Base-Base interactions energy: -59.477 where: short stacking energy: -45.954 Base-Backbone interact. energy: 2.262 local terms energy: -123.247754 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -678.240762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.240762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.240762 (E_RNA) where: Base-Base interactions energy: -464.240 where: short stacking energy: -197.396 Base-Backbone interact. energy: -0.342 local terms energy: -213.658792 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -60.951 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -665.110586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.110586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.110586 (E_RNA) where: Base-Base interactions energy: -448.483 where: short stacking energy: -192.330 Base-Backbone interact. energy: -0.303 local terms energy: -216.323899 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -639.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.749455 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -195.763 Base-Backbone interact. energy: -1.539 local terms energy: -208.648698 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -64.318 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -597.475067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475067 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.346 local terms energy: -193.661484 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -509.263439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263439 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.360 local terms energy: -191.005190 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -536.593573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593573 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.675 local terms energy: -173.115920 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -438.219263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.219263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.219263 (E_RNA) where: Base-Base interactions energy: -279.979 where: short stacking energy: -116.721 Base-Backbone interact. energy: -1.377 local terms energy: -156.863039 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -375.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.691992 (E_RNA) where: Base-Base interactions energy: -215.411 where: short stacking energy: -105.826 Base-Backbone interact. energy: -1.030 local terms energy: -159.251030 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -198.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.124693 (E_RNA) where: Base-Base interactions energy: -74.246 where: short stacking energy: -66.551 Base-Backbone interact. energy: -0.662 local terms energy: -123.216297 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -175.317284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.317284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.317284 (E_RNA) where: Base-Base interactions energy: -65.408 where: short stacking energy: -62.303 Base-Backbone interact. energy: 0.177 local terms energy: -110.087047 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -1.726 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -684.876661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.876661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.876661 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -211.628 Base-Backbone interact. energy: -0.131 local terms energy: -221.517652 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -656.936072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.936072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.936072 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -199.281 Base-Backbone interact. energy: -1.743 local terms energy: -206.320138 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -614.049392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.049392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.049392 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -184.420 Base-Backbone interact. energy: -0.099 local terms energy: -193.526706 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -620.097811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.097811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.097811 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.735 local terms energy: -203.979181 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -519.170184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.170184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170184 (E_RNA) where: Base-Base interactions energy: -329.022 where: short stacking energy: -161.499 Base-Backbone interact. energy: -1.355 local terms energy: -188.793025 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -488.398959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398959 (E_RNA) where: Base-Base interactions energy: -311.363 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.347 local terms energy: -176.689467 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -447.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.220377 (E_RNA) where: Base-Base interactions energy: -285.808 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.537 local terms energy: -160.875360 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -364.831165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831165 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -127.828 Base-Backbone interact. energy: 3.011 local terms energy: -143.504747 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -170.777612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.777612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.777612 (E_RNA) where: Base-Base interactions energy: -61.437 where: short stacking energy: -56.380 Base-Backbone interact. energy: -1.248 local terms energy: -108.092204 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: 5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -180.730218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.730218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.730218 (E_RNA) where: Base-Base interactions energy: -69.382 where: short stacking energy: -51.125 Base-Backbone interact. energy: -0.377 local terms energy: -110.972147 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: 3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -679.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.988339 (E_RNA) where: Base-Base interactions energy: -458.026 where: short stacking energy: -198.716 Base-Backbone interact. energy: -0.485 local terms energy: -221.477974 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 0.950000 Total energy: -663.362954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.362954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.362954 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -201.538 Base-Backbone interact. energy: -0.669 local terms energy: -218.253598 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -63.086 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -620.060657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.060657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.060657 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.934 local terms energy: -195.322518 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.050000 Total energy: -621.508103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.508103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.508103 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -193.618 Base-Backbone interact. energy: 0.200 local terms energy: -200.469236 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -536.947934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947934 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.865 local terms energy: -184.338391 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -505.459929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.459929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.459929 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.044 local terms energy: -177.651056 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -39.061 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -439.267135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.267135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.267135 (E_RNA) where: Base-Base interactions energy: -276.845 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.772 local terms energy: -161.649685 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -34.046 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -375.392909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392909 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -100.924 Base-Backbone interact. energy: 0.812 local terms energy: -152.423136 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -201.626196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.626196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.626196 (E_RNA) where: Base-Base interactions energy: -75.280 where: short stacking energy: -72.496 Base-Backbone interact. energy: 4.065 local terms energy: -130.411345 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -1.869 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -186.206886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.206886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.206886 (E_RNA) where: Base-Base interactions energy: -77.513 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.719 local terms energy: -107.974359 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -685.849850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.849850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.849850 (E_RNA) where: Base-Base interactions energy: -469.694 where: short stacking energy: -213.202 Base-Backbone interact. energy: -0.267 local terms energy: -215.889527 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -662.870729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.870729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.870729 (E_RNA) where: Base-Base interactions energy: -454.267 where: short stacking energy: -195.886 Base-Backbone interact. energy: -0.377 local terms energy: -208.226391 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -630.543301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.543301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.543301 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -194.517 Base-Backbone interact. energy: -0.103 local terms energy: -198.302415 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -615.353796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.353796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353796 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -190.860 Base-Backbone interact. energy: 1.795 local terms energy: -194.470727 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -518.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828672 (E_RNA) where: Base-Base interactions energy: -328.046 where: short stacking energy: -155.361 Base-Backbone interact. energy: 0.011 local terms energy: -190.793815 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -45.920 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -490.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.366592 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.845 local terms energy: -176.756798 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -449.650136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.650136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.650136 (E_RNA) where: Base-Base interactions energy: -279.129 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.667 local terms energy: -169.853483 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -383.848636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.848636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.848636 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -119.920 Base-Backbone interact. energy: 0.053 local terms energy: -156.733703 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -194.275917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.275917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.275917 (E_RNA) where: Base-Base interactions energy: -83.189 where: short stacking energy: -58.334 Base-Backbone interact. energy: -1.245 local terms energy: -109.842111 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -174.416479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.416479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.416479 (E_RNA) where: Base-Base interactions energy: -56.318 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.633 local terms energy: -117.465549 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -680.629438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.629438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.629438 (E_RNA) where: Base-Base interactions energy: -462.902 where: short stacking energy: -198.210 Base-Backbone interact. energy: -0.414 local terms energy: -217.313137 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -54.959 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -648.386804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.386804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.386804 (E_RNA) where: Base-Base interactions energy: -444.804 where: short stacking energy: -191.213 Base-Backbone interact. energy: 0.258 local terms energy: -203.840845 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -658.154255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.154255 (E_RNA) where: Base-Base interactions energy: -453.890 where: short stacking energy: -200.130 Base-Backbone interact. energy: -0.183 local terms energy: -204.081460 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -603.049847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049847 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -190.917 Base-Backbone interact. energy: 1.675 local terms energy: -186.919043 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -508.965349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.965349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965349 (E_RNA) where: Base-Base interactions energy: -330.685 where: short stacking energy: -161.643 Base-Backbone interact. energy: 0.840 local terms energy: -179.120727 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -484.138988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.138988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.138988 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -153.139 Base-Backbone interact. energy: 0.183 local terms energy: -158.278023 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -486.640385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.640385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.640385 (E_RNA) where: Base-Base interactions energy: -299.448 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.147 local terms energy: -187.339113 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -347.634714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.634714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.634714 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -92.358 Base-Backbone interact. energy: -1.652 local terms energy: -145.960108 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -23.406 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -198.382149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.382149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.382149 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -63.743 Base-Backbone interact. energy: 0.889 local terms energy: -135.477959 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -157.639025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.639025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.639025 (E_RNA) where: Base-Base interactions energy: -60.632 where: short stacking energy: -41.093 Base-Backbone interact. energy: -1.796 local terms energy: -95.211259 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: 10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -683.876737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.876737 (E_RNA) where: Base-Base interactions energy: -477.553 where: short stacking energy: -199.147 Base-Backbone interact. energy: -0.114 local terms energy: -206.210414 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -60.114 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -642.164277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.164277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.164277 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.998 local terms energy: -205.461564 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -56.511 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -655.910837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.910837 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -199.424 Base-Backbone interact. energy: -0.953 local terms energy: -212.683702 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -60.195 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -617.488959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.488959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.488959 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -190.848 Base-Backbone interact. energy: -1.300 local terms energy: -188.130877 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -54.244 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -514.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.112969 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.059 local terms energy: -187.409232 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.150000 Total energy: -482.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.422483 (E_RNA) where: Base-Base interactions energy: -310.271 where: short stacking energy: -141.686 Base-Backbone interact. energy: -1.276 local terms energy: -170.875429 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -517.021413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021413 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.901 local terms energy: -194.155604 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -357.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.558053 (E_RNA) where: Base-Base interactions energy: -210.154 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.661 local terms energy: -146.743057 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -188.575072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575072 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.403 local terms energy: -117.641107 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -160.324986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.324986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.324986 (E_RNA) where: Base-Base interactions energy: -56.383 where: short stacking energy: -47.659 Base-Backbone interact. energy: -0.392 local terms energy: -103.550461 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: 8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -688.517389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.517389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.517389 (E_RNA) where: Base-Base interactions energy: -458.229 where: short stacking energy: -212.740 Base-Backbone interact. energy: 0.460 local terms energy: -230.747901 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.950000 Total energy: -652.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.002891 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -198.909 Base-Backbone interact. energy: -0.328 local terms energy: -211.939215 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -644.806168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.806168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.806168 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -186.298 Base-Backbone interact. energy: -0.602 local terms energy: -204.576458 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -596.174365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174365 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -183.726 Base-Backbone interact. energy: -1.652 local terms energy: -185.183675 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -519.341584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341584 (E_RNA) where: Base-Base interactions energy: -343.980 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.376 local terms energy: -174.985477 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.150000 Total energy: -505.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925837 (E_RNA) where: Base-Base interactions energy: -333.551 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.120 local terms energy: -172.254951 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -494.539465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.539465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.539465 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.396 local terms energy: -168.475355 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -393.225499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225499 (E_RNA) where: Base-Base interactions energy: -250.344 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.998 local terms energy: -141.882906 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -206.063041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.063041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.063041 (E_RNA) where: Base-Base interactions energy: -81.105 where: short stacking energy: -58.730 Base-Backbone interact. energy: 0.101 local terms energy: -125.058526 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -195.956215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.956215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.956215 (E_RNA) where: Base-Base interactions energy: -86.129 where: short stacking energy: -40.460 Base-Backbone interact. energy: -1.895 local terms energy: -107.932452 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: 6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -687.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.736480 (E_RNA) where: Base-Base interactions energy: -464.567 where: short stacking energy: -206.120 Base-Backbone interact. energy: -1.078 local terms energy: -222.090764 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -655.444190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.444190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.444190 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -188.512 Base-Backbone interact. energy: -0.590 local terms energy: -214.477195 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -620.493565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.493565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.493565 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -193.961 Base-Backbone interact. energy: -0.025 local terms energy: -194.334427 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -595.719743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719743 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -172.692 Base-Backbone interact. energy: -1.171 local terms energy: -193.625021 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -527.638637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.638637 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.403 local terms energy: -174.536962 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -532.060588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.060588 (E_RNA) where: Base-Base interactions energy: -338.179 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.684 local terms energy: -192.197239 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -467.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963491 (E_RNA) where: Base-Base interactions energy: -290.890 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.704 local terms energy: -176.369985 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -361.948144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.948144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.948144 (E_RNA) where: Base-Base interactions energy: -217.064 where: short stacking energy: -112.395 Base-Backbone interact. energy: 0.054 local terms energy: -144.938739 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -189.244860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.244860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.244860 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -62.498 Base-Backbone interact. energy: -0.598 local terms energy: -107.512424 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -183.671900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.671900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.671900 (E_RNA) where: Base-Base interactions energy: -62.054 where: short stacking energy: -47.724 Base-Backbone interact. energy: 0.153 local terms energy: -121.770296 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: 0.167 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -682.838028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.838028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.838028 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -208.635 Base-Backbone interact. energy: -0.158 local terms energy: -221.775113 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 0.950000 Total energy: -657.376401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.376401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.376401 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -197.592 Base-Backbone interact. energy: -1.661 local terms energy: -208.834506 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -618.256470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.256470 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -189.084 Base-Backbone interact. energy: -0.466 local terms energy: -191.690946 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.050000 Total energy: -617.041641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.041641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.041641 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -188.922 Base-Backbone interact. energy: -0.893 local terms energy: -195.752308 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.100000 Total energy: -524.252327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.252327 (E_RNA) where: Base-Base interactions energy: -337.798 where: short stacking energy: -148.140 Base-Backbone interact. energy: -2.013 local terms energy: -184.441732 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -488.334409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.334409 (E_RNA) where: Base-Base interactions energy: -309.267 where: short stacking energy: -145.032 Base-Backbone interact. energy: -1.774 local terms energy: -177.293219 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -528.424416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.424416 (E_RNA) where: Base-Base interactions energy: -345.382 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.546 local terms energy: -182.495845 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -371.189491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189491 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.299 local terms energy: -145.228362 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -187.238941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.238941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.238941 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.485 local terms energy: -123.144153 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: 1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -188.991604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.991604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.991604 (E_RNA) where: Base-Base interactions energy: -68.277 where: short stacking energy: -59.105 Base-Backbone interact. energy: -0.892 local terms energy: -119.823120 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -675.561145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.561145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.561145 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -194.683 Base-Backbone interact. energy: -0.767 local terms energy: -227.556741 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -678.513203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.513203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.513203 (E_RNA) where: Base-Base interactions energy: -467.326 where: short stacking energy: -216.775 Base-Backbone interact. energy: 0.146 local terms energy: -211.332543 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -64.427 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -637.665427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.665427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.665427 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -198.588 Base-Backbone interact. energy: 1.049 local terms energy: -208.879370 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -601.926926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926926 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -181.631 Base-Backbone interact. energy: -0.198 local terms energy: -200.403351 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -514.353177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.353177 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.422 local terms energy: -185.016332 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -45.159 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -487.837318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837318 (E_RNA) where: Base-Base interactions energy: -313.408 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.491 local terms energy: -173.938742 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -40.204 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -521.323046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.323046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.323046 (E_RNA) where: Base-Base interactions energy: -344.839 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.623 local terms energy: -175.860806 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -362.621725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.621725 (E_RNA) where: Base-Base interactions energy: -207.203 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.971 local terms energy: -154.448271 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -186.445311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.445311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.445311 (E_RNA) where: Base-Base interactions energy: -79.806 where: short stacking energy: -47.771 Base-Backbone interact. energy: -1.111 local terms energy: -105.528173 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -176.194119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.194119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.194119 (E_RNA) where: Base-Base interactions energy: -73.096 where: short stacking energy: -60.958 Base-Backbone interact. energy: -1.306 local terms energy: -101.791815 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: 3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -673.408389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.408389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.408389 (E_RNA) where: Base-Base interactions energy: -461.985 where: short stacking energy: -205.549 Base-Backbone interact. energy: -0.437 local terms energy: -210.986252 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -675.699126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.699126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.699126 (E_RNA) where: Base-Base interactions energy: -466.245 where: short stacking energy: -212.934 Base-Backbone interact. energy: 0.271 local terms energy: -209.724543 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -615.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.555957 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -177.274 Base-Backbone interact. energy: -1.164 local terms energy: -203.338696 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.050000 Total energy: -584.797211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797211 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -166.291 Base-Backbone interact. energy: -1.185 local terms energy: -172.472607 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.100000 Total energy: -509.787282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.787282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.787282 (E_RNA) where: Base-Base interactions energy: -330.971 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.320 local terms energy: -178.496649 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -44.039 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -532.450419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450419 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -148.714 Base-Backbone interact. energy: 3.267 local terms energy: -177.316793 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -440.050015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.050015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.050015 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.752 local terms energy: -169.728872 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -378.528673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.528673 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -111.889 Base-Backbone interact. energy: -1.275 local terms energy: -156.034795 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -190.720523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.720523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.720523 (E_RNA) where: Base-Base interactions energy: -64.104 where: short stacking energy: -57.812 Base-Backbone interact. energy: -1.193 local terms energy: -125.423874 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -181.763722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.763722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.763722 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -54.950 Base-Backbone interact. energy: -1.154 local terms energy: -114.116048 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -677.030423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.030423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.030423 (E_RNA) where: Base-Base interactions energy: -455.066 where: short stacking energy: -205.873 Base-Backbone interact. energy: -0.580 local terms energy: -221.383597 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -671.473459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.473459 (E_RNA) where: Base-Base interactions energy: -453.522 where: short stacking energy: -191.034 Base-Backbone interact. energy: -0.172 local terms energy: -217.779551 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -614.578476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.578476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.578476 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -177.876 Base-Backbone interact. energy: -0.285 local terms energy: -206.480508 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.050000 Total energy: -617.989752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.989752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.989752 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -182.290 Base-Backbone interact. energy: -0.982 local terms energy: -195.991330 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -53.963 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -520.591224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.591224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.591224 (E_RNA) where: Base-Base interactions energy: -327.559 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.173 local terms energy: -192.859195 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -516.129198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.129198 (E_RNA) where: Base-Base interactions energy: -334.128 where: short stacking energy: -156.550 Base-Backbone interact. energy: -1.953 local terms energy: -180.047998 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -435.453250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.453250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.453250 (E_RNA) where: Base-Base interactions energy: -278.649 where: short stacking energy: -142.403 Base-Backbone interact. energy: 2.293 local terms energy: -159.097589 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -371.696387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.696387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.696387 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -118.828 Base-Backbone interact. energy: 3.113 local terms energy: -148.650303 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -189.278564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.278564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.278564 (E_RNA) where: Base-Base interactions energy: -56.134 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.814 local terms energy: -132.330637 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -208.734272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.734272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.734272 (E_RNA) where: Base-Base interactions energy: -75.965 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.813 local terms energy: -131.956860 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -681.285167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.285167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.285167 (E_RNA) where: Base-Base interactions energy: -452.790 where: short stacking energy: -200.930 Base-Backbone interact. energy: -0.266 local terms energy: -228.229026 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -62.709 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: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -675.833931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.833931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.833931 (E_RNA) where: Base-Base interactions energy: -456.682 where: short stacking energy: -204.425 Base-Backbone interact. energy: -0.082 local terms energy: -219.069795 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -67.040 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -612.954918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.954918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.954918 (E_RNA) where: Base-Base interactions energy: -412.987 where: short stacking energy: -191.598 Base-Backbone interact. energy: -0.737 local terms energy: -199.231242 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -604.257878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.257878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257878 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -181.307 Base-Backbone interact. energy: -0.592 local terms energy: -178.586035 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -52.427 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -506.550956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.550956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550956 (E_RNA) where: Base-Base interactions energy: -320.349 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.539 local terms energy: -185.662431 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -512.295956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.295956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295956 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -152.862 Base-Backbone interact. energy: 0.175 local terms energy: -180.605179 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -453.287743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.287743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287743 (E_RNA) where: Base-Base interactions energy: -293.585 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.330 local terms energy: -160.032536 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -388.315812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.315812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.315812 (E_RNA) where: Base-Base interactions energy: -240.212 where: short stacking energy: -116.243 Base-Backbone interact. energy: 0.213 local terms energy: -148.316679 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -246.663528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.663528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.663528 (E_RNA) where: Base-Base interactions energy: -118.792 where: short stacking energy: -58.855 Base-Backbone interact. energy: 0.141 local terms energy: -128.012591 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -169.681889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.681889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.681889 (E_RNA) where: Base-Base interactions energy: -66.094 where: short stacking energy: -48.626 Base-Backbone interact. energy: 2.751 local terms energy: -106.339163 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: 4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -690.006477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.006477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.006477 (E_RNA) where: Base-Base interactions energy: -474.021 where: short stacking energy: -209.591 Base-Backbone interact. energy: -0.251 local terms energy: -215.734517 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -65.503 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -668.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.515237 (E_RNA) where: Base-Base interactions energy: -454.792 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.127 local terms energy: -213.596339 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -616.037865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.037865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.037865 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -183.402 Base-Backbone interact. energy: 0.708 local terms energy: -204.733178 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -56.258 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -622.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.781828 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.448 local terms energy: -203.801138 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -53.581 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -557.643377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.643377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.643377 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -180.659 Base-Backbone interact. energy: -0.011 local terms energy: -184.472824 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.040 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -497.135384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135384 (E_RNA) where: Base-Base interactions energy: -318.978 where: short stacking energy: -148.226 Base-Backbone interact. energy: 0.892 local terms energy: -179.049919 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.200000 Total energy: -387.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703802 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.089 local terms energy: -146.320334 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -402.804109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.804109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.804109 (E_RNA) where: Base-Base interactions energy: -257.593 where: short stacking energy: -113.244 Base-Backbone interact. energy: 0.629 local terms energy: -145.840213 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -259.613065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.613065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.613065 (E_RNA) where: Base-Base interactions energy: -133.601 where: short stacking energy: -75.217 Base-Backbone interact. energy: -0.541 local terms energy: -125.471807 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -160.064138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.064138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.064138 (E_RNA) where: Base-Base interactions energy: -36.303 where: short stacking energy: -30.652 Base-Backbone interact. energy: 0.968 local terms energy: -124.729713 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: 11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -685.648907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.648907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.648907 (E_RNA) where: Base-Base interactions energy: -466.653 where: short stacking energy: -207.305 Base-Backbone interact. energy: -0.997 local terms energy: -217.999162 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -673.885546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.885546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.885546 (E_RNA) where: Base-Base interactions energy: -458.421 where: short stacking energy: -202.779 Base-Backbone interact. energy: -0.181 local terms energy: -215.283431 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -639.105290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.105290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.105290 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -190.836 Base-Backbone interact. energy: -1.481 local terms energy: -201.627006 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -61.167 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -603.140297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140297 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.543 local terms energy: -208.015131 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -564.826425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826425 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -174.166 Base-Backbone interact. energy: 0.799 local terms energy: -186.536359 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -54.195 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -511.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314123 (E_RNA) where: Base-Base interactions energy: -321.200 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.390 local terms energy: -189.724381 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.709 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -372.138861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.138861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.138861 (E_RNA) where: Base-Base interactions energy: -203.488 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.359 local terms energy: -168.291335 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -361.301660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.301660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.301660 (E_RNA) where: Base-Base interactions energy: -218.032 where: short stacking energy: -103.309 Base-Backbone interact. energy: -2.521 local terms energy: -140.748078 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -195.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.189930 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.782 local terms energy: -123.284072 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -0.046 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -168.461374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.461374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.461374 (E_RNA) where: Base-Base interactions energy: -57.298 where: short stacking energy: -50.116 Base-Backbone interact. energy: 1.384 local terms energy: -112.546931 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: 5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -685.704694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.704694 (E_RNA) where: Base-Base interactions energy: -473.492 where: short stacking energy: -213.660 Base-Backbone interact. energy: -0.319 local terms energy: -211.893842 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -657.021463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.021463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.021463 (E_RNA) where: Base-Base interactions energy: -452.584 where: short stacking energy: -200.323 Base-Backbone interact. energy: -1.461 local terms energy: -202.976200 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -62.297 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -612.488864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.488864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.488864 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -180.380 Base-Backbone interact. energy: -1.119 local terms energy: -194.022230 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.050000 Total energy: -632.968772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.968772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.968772 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -185.215 Base-Backbone interact. energy: -0.702 local terms energy: -201.917142 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -549.963353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.963353 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.754 local terms energy: -176.310711 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -506.916803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916803 (E_RNA) where: Base-Base interactions energy: -325.840 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.271 local terms energy: -180.805294 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -380.716128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.716128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.716128 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.622 local terms energy: -155.574606 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -355.804355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.804355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.804355 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.946 local terms energy: -139.325540 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -199.704565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.704565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.704565 (E_RNA) where: Base-Base interactions energy: -80.194 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.892 local terms energy: -118.618790 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -179.558972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.558972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.558972 (E_RNA) where: Base-Base interactions energy: -53.703 where: short stacking energy: -45.560 Base-Backbone interact. energy: 0.367 local terms energy: -126.222758 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -6.367 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -681.243283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.243283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.243283 (E_RNA) where: Base-Base interactions energy: -470.477 where: short stacking energy: -196.991 Base-Backbone interact. energy: 1.091 local terms energy: -211.857300 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -646.239389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.239389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.239389 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -189.774 Base-Backbone interact. energy: -0.073 local terms energy: -207.235774 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -601.054138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.054138 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -184.886 Base-Backbone interact. energy: -0.886 local terms energy: -189.467805 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -624.420072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.420072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.420072 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -195.950 Base-Backbone interact. energy: -0.483 local terms energy: -200.498467 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -540.229235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229235 (E_RNA) where: Base-Base interactions energy: -355.967 where: short stacking energy: -166.879 Base-Backbone interact. energy: -1.549 local terms energy: -182.712961 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -513.601913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.601913 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -153.595 Base-Backbone interact. energy: -2.043 local terms energy: -174.022709 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -396.341992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341992 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -118.854 Base-Backbone interact. energy: -0.187 local terms energy: -176.899137 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -366.312357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.312357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.312357 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -111.232 Base-Backbone interact. energy: 2.346 local terms energy: -137.177015 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -182.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.203346 (E_RNA) where: Base-Base interactions energy: -57.606 where: short stacking energy: -41.483 Base-Backbone interact. energy: 3.633 local terms energy: -128.230245 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: 3.653 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -176.040657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.040657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.040657 (E_RNA) where: Base-Base interactions energy: -87.893 where: short stacking energy: -53.130 Base-Backbone interact. energy: -1.697 local terms energy: -86.450311 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: 10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -658.297826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.297826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.297826 (E_RNA) where: Base-Base interactions energy: -450.753 where: short stacking energy: -206.222 Base-Backbone interact. energy: -0.038 local terms energy: -207.506835 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -671.459879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.459879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.459879 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -196.530 Base-Backbone interact. energy: 1.486 local terms energy: -235.365203 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -645.785915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.785915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.785915 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -191.280 Base-Backbone interact. energy: 1.683 local terms energy: -209.458153 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.050000 Total energy: -595.647765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647765 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -167.726 Base-Backbone interact. energy: 0.595 local terms energy: -196.209781 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -557.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437472 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.074 local terms energy: -192.310455 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -538.006671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006671 (E_RNA) where: Base-Base interactions energy: -350.358 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.924 local terms energy: -186.724914 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -414.862556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.862556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.862556 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -111.808 Base-Backbone interact. energy: -1.430 local terms energy: -155.339836 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -393.955073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.955073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.955073 (E_RNA) where: Base-Base interactions energy: -249.685 where: short stacking energy: -129.215 Base-Backbone interact. energy: -1.344 local terms energy: -142.926641 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -184.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.313307 (E_RNA) where: Base-Base interactions energy: -63.398 where: short stacking energy: -43.764 Base-Backbone interact. energy: -0.581 local terms energy: -120.334330 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: 3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -163.716409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.716409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.716409 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -56.877 Base-Backbone interact. energy: -1.234 local terms energy: -101.933196 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: 3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -665.507066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.507066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.507066 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.971 local terms energy: -222.025709 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -673.147848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.147848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.147848 (E_RNA) where: Base-Base interactions energy: -455.811 where: short stacking energy: -210.036 Base-Backbone interact. energy: -0.806 local terms energy: -216.530581 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -645.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.267432 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -189.904 Base-Backbone interact. energy: -0.549 local terms energy: -208.294879 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -58.688 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -598.156549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156549 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.418 local terms energy: -192.467489 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -543.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312920 (E_RNA) where: Base-Base interactions energy: -368.441 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.280 local terms energy: -174.591789 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -505.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060464 (E_RNA) where: Base-Base interactions energy: -338.978 where: short stacking energy: -163.719 Base-Backbone interact. energy: -1.091 local terms energy: -164.991562 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -364.406908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.406908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.406908 (E_RNA) where: Base-Base interactions energy: -215.513 where: short stacking energy: -113.963 Base-Backbone interact. energy: 0.060 local terms energy: -148.954028 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -368.130139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.130139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.130139 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -103.042 Base-Backbone interact. energy: 0.444 local terms energy: -140.875852 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -181.370873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.370873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.370873 (E_RNA) where: Base-Base interactions energy: -65.937 where: short stacking energy: -47.869 Base-Backbone interact. energy: -0.077 local terms energy: -115.357127 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: 8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -177.444775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.444775 (E_RNA) where: Base-Base interactions energy: -58.688 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.878 local terms energy: -117.878370 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -683.469887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.469887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.469887 (E_RNA) where: Base-Base interactions energy: -459.689 where: short stacking energy: -216.405 Base-Backbone interact. energy: -0.163 local terms energy: -223.617481 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 0.950000 Total energy: -660.245208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.245208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.245208 (E_RNA) where: Base-Base interactions energy: -455.412 where: short stacking energy: -200.293 Base-Backbone interact. energy: -0.254 local terms energy: -204.579271 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -635.433418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.433418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.433418 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -182.354 Base-Backbone interact. energy: -0.396 local terms energy: -203.273979 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -613.310409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.310409 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -186.079 Base-Backbone interact. energy: -0.571 local terms energy: -199.192734 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -569.177961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177961 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.650 local terms energy: -187.062938 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -512.113159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.113159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.113159 (E_RNA) where: Base-Base interactions energy: -346.006 where: short stacking energy: -160.486 Base-Backbone interact. energy: 1.710 local terms energy: -167.817770 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -375.698319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698319 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.211 local terms energy: -145.794394 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -24.615 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -357.226740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.226740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.226740 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.129 local terms energy: -133.797246 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -194.462065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.462065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.462065 (E_RNA) where: Base-Base interactions energy: -76.416 where: short stacking energy: -69.618 Base-Backbone interact. energy: -0.838 local terms energy: -117.208107 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -179.120829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.120829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.120829 (E_RNA) where: Base-Base interactions energy: -76.128 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.511 local terms energy: -102.481895 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: 5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -694.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.023090 (E_RNA) where: Base-Base interactions energy: -466.206 where: short stacking energy: -215.596 Base-Backbone interact. energy: -0.500 local terms energy: -227.317222 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -637.865127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.865127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.865127 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -193.338 Base-Backbone interact. energy: -0.241 local terms energy: -202.726854 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -657.884296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.884296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.884296 (E_RNA) where: Base-Base interactions energy: -446.783 where: short stacking energy: -200.354 Base-Backbone interact. energy: -1.127 local terms energy: -209.974704 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -612.502066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.502066 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -173.661 Base-Backbone interact. energy: -1.813 local terms energy: -184.945053 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -568.933308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933308 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -166.278 Base-Backbone interact. energy: 0.888 local terms energy: -186.781769 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -525.127952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127952 (E_RNA) where: Base-Base interactions energy: -344.226 where: short stacking energy: -149.738 Base-Backbone interact. energy: -1.520 local terms energy: -179.382005 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -395.212669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.212669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.212669 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -128.218 Base-Backbone interact. energy: 1.947 local terms energy: -161.144162 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -367.298566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.298566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.298566 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.044 local terms energy: -148.604078 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -181.571232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.571232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.571232 (E_RNA) where: Base-Base interactions energy: -80.738 where: short stacking energy: -61.437 Base-Backbone interact. energy: -1.013 local terms energy: -99.820236 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -169.761329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.761329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.761329 (E_RNA) where: Base-Base interactions energy: -75.038 where: short stacking energy: -49.743 Base-Backbone interact. energy: -0.794 local terms energy: -93.929047 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: 3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -681.931673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.931673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.931673 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -199.494 Base-Backbone interact. energy: 0.018 local terms energy: -229.840858 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -643.998416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.998416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.998416 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.294 local terms energy: -205.457379 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -605.897678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897678 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -154.657 Base-Backbone interact. energy: 0.292 local terms energy: -191.293888 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -45.698 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -632.497048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.497048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.497048 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -191.064 Base-Backbone interact. energy: 2.797 local terms energy: -207.150721 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -560.840350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840350 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -153.903 Base-Backbone interact. energy: 0.718 local terms energy: -187.214566 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.663 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -522.403444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.403444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403444 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.451 local terms energy: -176.775798 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -383.666492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.666492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666492 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -111.007 Base-Backbone interact. energy: 2.803 local terms energy: -144.610392 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -373.532042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.532042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.532042 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -107.080 Base-Backbone interact. energy: 1.684 local terms energy: -142.772313 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -248.755607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.755607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.755607 (E_RNA) where: Base-Base interactions energy: -110.507 where: short stacking energy: -71.822 Base-Backbone interact. energy: 0.183 local terms energy: -138.431615 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -173.041282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.041282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.041282 (E_RNA) where: Base-Base interactions energy: -60.064 where: short stacking energy: -40.099 Base-Backbone interact. energy: 0.411 local terms energy: -113.388482 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -678.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.664148 (E_RNA) where: Base-Base interactions energy: -462.562 where: short stacking energy: -212.036 Base-Backbone interact. energy: 0.413 local terms energy: -216.515051 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -645.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.301793 (E_RNA) where: Base-Base interactions energy: -450.667 where: short stacking energy: -194.998 Base-Backbone interact. energy: -0.286 local terms energy: -194.349635 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -620.133403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.133403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.133403 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -185.063 Base-Backbone interact. energy: -0.915 local terms energy: -214.166588 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 1.050000 Total energy: -603.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824215 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -175.212 Base-Backbone interact. energy: -2.018 local terms energy: -178.599567 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -514.257067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.257067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.257067 (E_RNA) where: Base-Base interactions energy: -334.655 where: short stacking energy: -155.408 Base-Backbone interact. energy: 7.121 local terms energy: -186.723513 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -522.880582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880582 (E_RNA) where: Base-Base interactions energy: -340.102 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.963 local terms energy: -181.815313 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.764 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -384.968161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.968161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.968161 (E_RNA) where: Base-Base interactions energy: -229.481 where: short stacking energy: -111.332 Base-Backbone interact. energy: 4.402 local terms energy: -159.889263 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -371.734206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.734206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.734206 (E_RNA) where: Base-Base interactions energy: -209.663 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.256 local terms energy: -161.815323 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -253.369252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.369252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.369252 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -79.274 Base-Backbone interact. energy: -1.176 local terms energy: -128.397801 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -177.680338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680338 (E_RNA) where: Base-Base interactions energy: -68.410 where: short stacking energy: -42.677 Base-Backbone interact. energy: 1.987 local terms energy: -111.257803 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: 7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -684.718900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.718900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.718900 (E_RNA) where: Base-Base interactions energy: -470.801 where: short stacking energy: -207.685 Base-Backbone interact. energy: -0.871 local terms energy: -213.046413 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -59.383 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -635.613329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.613329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.613329 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.338 local terms energy: -207.444161 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -629.988282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.988282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.988282 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.048 local terms energy: -212.414791 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -628.438087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.438087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.438087 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.271 local terms energy: -213.320207 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -533.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098101 (E_RNA) where: Base-Base interactions energy: -347.632 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.622 local terms energy: -184.844276 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -513.305175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305175 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -151.992 Base-Backbone interact. energy: 0.106 local terms energy: -178.226208 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -46.852 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -377.240114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.240114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240114 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -119.244 Base-Backbone interact. energy: 0.711 local terms energy: -144.347175 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -351.088929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.088929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.088929 (E_RNA) where: Base-Base interactions energy: -210.691 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.005 local terms energy: -140.393327 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -15.182 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -177.863356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.863356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.863356 (E_RNA) where: Base-Base interactions energy: -82.343 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.939 local terms energy: -94.581206 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: 6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -177.902947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.902947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.902947 (E_RNA) where: Base-Base interactions energy: -71.844 where: short stacking energy: -42.705 Base-Backbone interact. energy: 0.917 local terms energy: -106.975525 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: 6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -707.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.492563 (E_RNA) where: Base-Base interactions energy: -482.959 where: short stacking energy: -217.684 Base-Backbone interact. energy: -0.154 local terms energy: -224.378737 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -648.349529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.349529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.349529 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -190.020 Base-Backbone interact. energy: -2.425 local terms energy: -200.718083 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -652.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.113075 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -202.308 Base-Backbone interact. energy: -0.301 local terms energy: -221.299014 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -637.604805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.604805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.604805 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -192.041 Base-Backbone interact. energy: -0.836 local terms energy: -212.120303 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.100000 Total energy: -572.945639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945639 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.177 local terms energy: -194.683912 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -499.739254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.739254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.739254 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -152.279 Base-Backbone interact. energy: 0.243 local terms energy: -179.327408 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -46.564 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: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -370.086953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.086953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.086953 (E_RNA) where: Base-Base interactions energy: -215.127 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.317 local terms energy: -154.643002 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -425.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.074281 (E_RNA) where: Base-Base interactions energy: -284.562 where: short stacking energy: -112.732 Base-Backbone interact. energy: -1.779 local terms energy: -138.733746 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -224.925350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.925350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.925350 (E_RNA) where: Base-Base interactions energy: -94.238 where: short stacking energy: -65.613 Base-Backbone interact. energy: 1.909 local terms energy: -132.597017 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -169.412972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.412972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.412972 (E_RNA) where: Base-Base interactions energy: -62.102 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.431 local terms energy: -106.879896 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: 6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -692.708335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.708335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.708335 (E_RNA) where: Base-Base interactions energy: -466.665 where: short stacking energy: -213.924 Base-Backbone interact. energy: -0.970 local terms energy: -225.072791 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -610.784563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.784563 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -183.578 Base-Backbone interact. energy: 0.132 local terms energy: -182.932831 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.000000 Total energy: -629.840003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.840003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.840003 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.321 local terms energy: -202.688210 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -619.822513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.822513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.822513 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -189.455 Base-Backbone interact. energy: 0.659 local terms energy: -197.036358 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -58.478 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: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -559.409010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.409010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409010 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -172.822 Base-Backbone interact. energy: -1.006 local terms energy: -195.481920 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -502.741144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.741144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.741144 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.948 local terms energy: -170.223903 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -40.074 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: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -428.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.190467 (E_RNA) where: Base-Base interactions energy: -281.272 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.898 local terms energy: -146.020373 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -366.707732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.707732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.707732 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.290 local terms energy: -149.382368 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -27.111 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -180.232037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.232037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.232037 (E_RNA) where: Base-Base interactions energy: -70.921 where: short stacking energy: -58.531 Base-Backbone interact. energy: 2.712 local terms energy: -112.022787 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -175.395847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.395847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.395847 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.739 local terms energy: -113.493429 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: 4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -686.495313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.495313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.495313 (E_RNA) where: Base-Base interactions energy: -466.127 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.588 local terms energy: -219.779979 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 0.950000 Total energy: -648.585430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.585430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.585430 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -196.129 Base-Backbone interact. energy: -0.159 local terms energy: -208.647998 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -626.721122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.721122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.721122 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -186.175 Base-Backbone interact. energy: 0.127 local terms energy: -207.343061 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -627.546017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.546017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.546017 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -191.805 Base-Backbone interact. energy: -0.030 local terms energy: -203.346630 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -562.756781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756781 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.516 local terms energy: -184.684029 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -515.042222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042222 (E_RNA) where: Base-Base interactions energy: -328.999 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.666 local terms energy: -185.377064 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.200000 Total energy: -403.991013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.991013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.991013 (E_RNA) where: Base-Base interactions energy: -264.998 where: short stacking energy: -122.405 Base-Backbone interact. energy: -1.655 local terms energy: -137.337680 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -364.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.125481 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -101.439 Base-Backbone interact. energy: 1.118 local terms energy: -161.979615 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -28.046 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -182.487710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.487710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.487710 (E_RNA) where: Base-Base interactions energy: -64.322 where: short stacking energy: -41.514 Base-Backbone interact. energy: -0.163 local terms energy: -118.002449 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -168.106913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.106913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.106913 (E_RNA) where: Base-Base interactions energy: -66.147 where: short stacking energy: -47.843 Base-Backbone interact. energy: 2.722 local terms energy: -104.681494 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: 10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -675.204631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.204631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.204631 (E_RNA) where: Base-Base interactions energy: -453.769 where: short stacking energy: -204.616 Base-Backbone interact. energy: -1.911 local terms energy: -219.524174 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -654.951834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.951834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.951834 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -198.265 Base-Backbone interact. energy: -0.511 local terms energy: -211.776268 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -638.205366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.205366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.205366 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -190.916 Base-Backbone interact. energy: -0.017 local terms energy: -210.156674 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -618.027558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.027558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.027558 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -185.018 Base-Backbone interact. energy: -0.077 local terms energy: -198.666757 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.309922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309922 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.745 local terms energy: -193.261470 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -489.165283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165283 (E_RNA) where: Base-Base interactions energy: -305.754 where: short stacking energy: -150.972 Base-Backbone interact. energy: -1.093 local terms energy: -182.318318 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.200000 Total energy: -412.343678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.343678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.343678 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -101.957 Base-Backbone interact. energy: 1.774 local terms energy: -153.067015 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -375.187718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.187718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.187718 (E_RNA) where: Base-Base interactions energy: -217.231 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.993 local terms energy: -156.964222 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -183.267872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.267872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.267872 (E_RNA) where: Base-Base interactions energy: -72.410 where: short stacking energy: -48.836 Base-Backbone interact. energy: 1.144 local terms energy: -112.001233 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -171.513315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.513315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.513315 (E_RNA) where: Base-Base interactions energy: -54.147 where: short stacking energy: -47.758 Base-Backbone interact. energy: -1.698 local terms energy: -115.667937 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -675.843291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.843291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.843291 (E_RNA) where: Base-Base interactions energy: -463.143 where: short stacking energy: -202.488 Base-Backbone interact. energy: 1.127 local terms energy: -213.826960 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -644.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.481323 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.796 local terms energy: -202.780794 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -622.464758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.464758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.464758 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -193.625 Base-Backbone interact. energy: -1.996 local terms energy: -190.708776 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -53.799 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -597.190230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190230 (E_RNA) where: Base-Base interactions energy: -396.041 where: short stacking energy: -176.758 Base-Backbone interact. energy: -0.901 local terms energy: -200.248306 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 1.100000 Total energy: -584.177595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177595 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -178.104 Base-Backbone interact. energy: -0.413 local terms energy: -178.505802 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -52.614 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -500.113414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.113414 (E_RNA) where: Base-Base interactions energy: -312.545 where: short stacking energy: -144.911 Base-Backbone interact. energy: 0.026 local terms energy: -187.594538 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -453.306327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.306327 (E_RNA) where: Base-Base interactions energy: -293.282 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.161 local terms energy: -159.863341 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -361.599445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.599445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599445 (E_RNA) where: Base-Base interactions energy: -231.781 where: short stacking energy: -110.272 Base-Backbone interact. energy: 0.625 local terms energy: -130.443397 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -199.783850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.783850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.783850 (E_RNA) where: Base-Base interactions energy: -88.313 where: short stacking energy: -69.358 Base-Backbone interact. energy: 3.015 local terms energy: -114.485345 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -169.636362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.636362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.636362 (E_RNA) where: Base-Base interactions energy: -44.424 where: short stacking energy: -43.092 Base-Backbone interact. energy: 1.398 local terms energy: -126.610214 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -0.291 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -670.792784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.792784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.792784 (E_RNA) where: Base-Base interactions energy: -452.563 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.899 local terms energy: -217.330463 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -67.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -654.644484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.644484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.644484 (E_RNA) where: Base-Base interactions energy: -446.389 where: short stacking energy: -198.731 Base-Backbone interact. energy: -3.396 local terms energy: -204.859152 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -631.100025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.100025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.100025 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -190.469 Base-Backbone interact. energy: -0.592 local terms energy: -197.771723 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.681777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.681777 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -181.557 Base-Backbone interact. energy: -0.106 local terms energy: -192.408151 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.100000 Total energy: -588.238449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238449 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -178.519 Base-Backbone interact. energy: -0.894 local terms energy: -178.125388 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.503 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -506.297544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.297544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.297544 (E_RNA) where: Base-Base interactions energy: -328.008 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.072 local terms energy: -178.217056 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.200000 Total energy: -470.876409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876409 (E_RNA) where: Base-Base interactions energy: -303.683 where: short stacking energy: -142.402 Base-Backbone interact. energy: 0.338 local terms energy: -167.531609 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -323.948331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.948331 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -85.356 Base-Backbone interact. energy: -0.186 local terms energy: -126.243797 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -197.570847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.570847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.570847 (E_RNA) where: Base-Base interactions energy: -72.461 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.931 local terms energy: -124.179085 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -173.059526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.059526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.059526 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -46.379 Base-Backbone interact. energy: 0.053 local terms energy: -112.534573 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -691.948475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.948475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.948475 (E_RNA) where: Base-Base interactions energy: -466.105 where: short stacking energy: -213.298 Base-Backbone interact. energy: -0.125 local terms energy: -225.718574 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -658.632032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.632032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.632032 (E_RNA) where: Base-Base interactions energy: -446.764 where: short stacking energy: -189.899 Base-Backbone interact. energy: -0.368 local terms energy: -211.500577 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -633.187942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.187942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.187942 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -198.540 Base-Backbone interact. energy: 0.023 local terms energy: -200.370399 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.050000 Total energy: -599.097071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097071 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.443 local terms energy: -194.246919 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.100000 Total energy: -592.937758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937758 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.869 local terms energy: -183.426191 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -494.044510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.044510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.044510 (E_RNA) where: Base-Base interactions energy: -318.215 where: short stacking energy: -155.975 Base-Backbone interact. energy: -1.197 local terms energy: -174.632511 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -460.327741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.327741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.327741 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -142.267 Base-Backbone interact. energy: 0.973 local terms energy: -164.198155 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -375.986619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.986619 (E_RNA) where: Base-Base interactions energy: -223.714 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.195 local terms energy: -152.077644 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -189.819163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.819163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.819163 (E_RNA) where: Base-Base interactions energy: -85.422 where: short stacking energy: -67.646 Base-Backbone interact. energy: 1.435 local terms energy: -105.831897 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -201.853404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.853404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.853404 (E_RNA) where: Base-Base interactions energy: -79.897 where: short stacking energy: -69.649 Base-Backbone interact. energy: -0.706 local terms energy: -121.250989 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -665.906797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.906797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.906797 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -198.229 Base-Backbone interact. energy: -0.461 local terms energy: -211.339047 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -662.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.070725 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -200.175 Base-Backbone interact. energy: -0.049 local terms energy: -218.682397 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.000000 Total energy: -654.034709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.034709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.034709 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -188.272 Base-Backbone interact. energy: 0.760 local terms energy: -211.209768 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -59.194 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -614.795540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.795540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795540 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -177.690 Base-Backbone interact. energy: -0.898 local terms energy: -189.928626 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.028411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.028411 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -172.012 Base-Backbone interact. energy: 0.024 local terms energy: -197.244348 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -523.419109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419109 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.103 local terms energy: -190.506373 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -425.283291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.283291 (E_RNA) where: Base-Base interactions energy: -272.954 where: short stacking energy: -119.106 Base-Backbone interact. energy: -1.973 local terms energy: -150.355991 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -368.862986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.862986 (E_RNA) where: Base-Base interactions energy: -216.207 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.266 local terms energy: -152.390194 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -23.515 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -189.089823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.089823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.089823 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -48.120 Base-Backbone interact. energy: 2.245 local terms energy: -123.139815 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -177.454888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.454888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.454888 (E_RNA) where: Base-Base interactions energy: -82.314 where: short stacking energy: -72.133 Base-Backbone interact. energy: 1.035 local terms energy: -96.176717 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -678.756077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.756077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.756077 (E_RNA) where: Base-Base interactions energy: -464.195 where: short stacking energy: -183.729 Base-Backbone interact. energy: -1.658 local terms energy: -212.902730 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 0.950000 Total energy: -673.484361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.484361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.484361 (E_RNA) where: Base-Base interactions energy: -449.706 where: short stacking energy: -209.887 Base-Backbone interact. energy: -0.583 local terms energy: -223.195860 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -64.367 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: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -645.944220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.944220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.944220 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -202.076 Base-Backbone interact. energy: -0.225 local terms energy: -209.644513 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -61.625 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -631.771176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.771176 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -190.517 Base-Backbone interact. energy: -1.537 local terms energy: -200.262809 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.259541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.259541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259541 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -191.994 Base-Backbone interact. energy: 0.527 local terms energy: -176.116155 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -450.000035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000035 (E_RNA) where: Base-Base interactions energy: -285.059 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.302 local terms energy: -164.638350 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -480.345190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.345190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345190 (E_RNA) where: Base-Base interactions energy: -290.513 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.312 local terms energy: -189.519368 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -355.338271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.338271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.338271 (E_RNA) where: Base-Base interactions energy: -201.795 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.673 local terms energy: -152.870499 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -205.410879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.410879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.410879 (E_RNA) where: Base-Base interactions energy: -72.465 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.328 local terms energy: -132.617380 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -174.318287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.318287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.318287 (E_RNA) where: Base-Base interactions energy: -77.061 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.873 local terms energy: -96.384573 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: 6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -673.748189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.748189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.748189 (E_RNA) where: Base-Base interactions energy: -450.480 where: short stacking energy: -205.624 Base-Backbone interact. energy: -0.833 local terms energy: -222.435082 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -667.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.207852 (E_RNA) where: Base-Base interactions energy: -460.521 where: short stacking energy: -203.244 Base-Backbone interact. energy: 0.493 local terms energy: -207.179831 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.000000 Total energy: -635.743579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.743579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.743579 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -187.822 Base-Backbone interact. energy: 0.239 local terms energy: -211.428747 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -605.248358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248358 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -183.691 Base-Backbone interact. energy: 0.103 local terms energy: -192.298697 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -578.136394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.136394 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.454 local terms energy: -187.392801 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -457.721984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.721984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.721984 (E_RNA) where: Base-Base interactions energy: -301.447 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.069 local terms energy: -156.206377 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -501.084472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.084472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.084472 (E_RNA) where: Base-Base interactions energy: -320.076 where: short stacking energy: -144.359 Base-Backbone interact. energy: 1.089 local terms energy: -182.097796 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -347.573645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.573645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.573645 (E_RNA) where: Base-Base interactions energy: -212.457 where: short stacking energy: -107.750 Base-Backbone interact. energy: -0.096 local terms energy: -135.020671 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -202.580624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580624 (E_RNA) where: Base-Base interactions energy: -100.436 where: short stacking energy: -60.398 Base-Backbone interact. energy: 1.344 local terms energy: -103.488574 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -179.395332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.395332 (E_RNA) where: Base-Base interactions energy: -77.189 where: short stacking energy: -60.001 Base-Backbone interact. energy: 0.087 local terms energy: -102.293748 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -670.057801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.057801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.057801 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -210.040 Base-Backbone interact. energy: -0.924 local terms energy: -219.575069 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -659.628620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.628620 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -201.830 Base-Backbone interact. energy: -0.998 local terms energy: -208.798079 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -63.947 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -646.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.173337 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -208.162 Base-Backbone interact. energy: 0.073 local terms energy: -202.600875 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.050000 Total energy: -608.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.200714 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -165.691 Base-Backbone interact. energy: -1.448 local terms energy: -193.634760 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -609.371056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371056 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.170 local terms energy: -197.108392 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -503.120163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120163 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.109 local terms energy: -185.196146 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.200000 Total energy: -444.643211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643211 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.167 local terms energy: -166.400243 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -357.868002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.868002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.868002 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -112.705 Base-Backbone interact. energy: 5.547 local terms energy: -144.195594 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -214.743671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743671 (E_RNA) where: Base-Base interactions energy: -93.499 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.155 local terms energy: -121.089762 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -177.336043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.336043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.336043 (E_RNA) where: Base-Base interactions energy: -63.194 where: short stacking energy: -49.272 Base-Backbone interact. energy: -1.197 local terms energy: -112.945518 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -672.635617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.635617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.635617 (E_RNA) where: Base-Base interactions energy: -451.404 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.141 local terms energy: -221.090507 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 0.950000 Total energy: -660.192853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.192853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.192853 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -190.995 Base-Backbone interact. energy: -0.554 local terms energy: -228.595475 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -653.598054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.598054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.598054 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -197.350 Base-Backbone interact. energy: -0.561 local terms energy: -215.427782 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -605.114937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114937 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -168.683 Base-Backbone interact. energy: -2.019 local terms energy: -204.157564 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -582.413814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.413814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413814 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -172.383 Base-Backbone interact. energy: 0.253 local terms energy: -195.367383 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -501.252851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.252851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.252851 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.783 local terms energy: -187.791197 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -436.862989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.862989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.862989 (E_RNA) where: Base-Base interactions energy: -280.649 where: short stacking energy: -130.073 Base-Backbone interact. energy: 6.179 local terms energy: -162.393506 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -363.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.305733 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -115.541 Base-Backbone interact. energy: 0.862 local terms energy: -147.347379 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -31.442 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -175.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.907166 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -39.624 Base-Backbone interact. energy: -1.136 local terms energy: -110.162791 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: 4.798 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -188.541530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.541530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.541530 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -51.727 Base-Backbone interact. energy: -0.592 local terms energy: -125.415080 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -673.593974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.593974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.593974 (E_RNA) where: Base-Base interactions energy: -455.266 where: short stacking energy: -204.977 Base-Backbone interact. energy: 0.042 local terms energy: -218.370371 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -650.464189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.464189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.464189 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -200.305 Base-Backbone interact. energy: -0.402 local terms energy: -216.137329 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.000000 Total energy: -643.181957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.181957 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -197.494 Base-Backbone interact. energy: -0.461 local terms energy: -206.881572 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.050000 Total energy: -598.244269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244269 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -172.687 Base-Backbone interact. energy: 0.256 local terms energy: -194.965895 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.100000 Total energy: -584.811470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811470 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.271 local terms energy: -190.641593 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -461.310711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.310711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.310711 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -140.488 Base-Backbone interact. energy: 1.549 local terms energy: -165.567640 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -488.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412806 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -157.584 Base-Backbone interact. energy: 1.122 local terms energy: -170.045636 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -374.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.025357 (E_RNA) where: Base-Base interactions energy: -219.254 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.278 local terms energy: -154.492995 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -24.759 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -214.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.499811 (E_RNA) where: Base-Base interactions energy: -91.448 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.589 local terms energy: -122.463113 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -175.926779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.926779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.926779 (E_RNA) where: Base-Base interactions energy: -61.260 where: short stacking energy: -51.467 Base-Backbone interact. energy: -2.035 local terms energy: -112.631775 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: 4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -670.354473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.354473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.354473 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.602 local terms energy: -208.561445 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -61.576 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -665.211155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.211155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.211155 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.010 local terms energy: -213.309525 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -633.570949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.570949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.570949 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -198.938 Base-Backbone interact. energy: -1.379 local terms energy: -203.689647 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.708133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708133 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -171.906 Base-Backbone interact. energy: -1.076 local terms energy: -170.551265 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.100000 Total energy: -595.522805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.522805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522805 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -180.455 Base-Backbone interact. energy: 0.183 local terms energy: -210.125418 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -461.305240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305240 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -147.927 Base-Backbone interact. energy: 0.261 local terms energy: -165.277032 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -500.108982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.108982 (E_RNA) where: Base-Base interactions energy: -322.424 where: short stacking energy: -146.242 Base-Backbone interact. energy: 0.912 local terms energy: -178.596348 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -369.994759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994759 (E_RNA) where: Base-Base interactions energy: -220.918 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.824 local terms energy: -148.252753 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -255.777867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.777867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.777867 (E_RNA) where: Base-Base interactions energy: -123.392 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.376 local terms energy: -132.009660 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -178.018711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.018711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.018711 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -56.684 Base-Backbone interact. energy: 2.973 local terms energy: -119.086718 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -666.424450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.424450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.424450 (E_RNA) where: Base-Base interactions energy: -453.187 where: short stacking energy: -202.772 Base-Backbone interact. energy: -0.140 local terms energy: -213.097481 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -644.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.547267 (E_RNA) where: Base-Base interactions energy: -446.627 where: short stacking energy: -195.944 Base-Backbone interact. energy: -0.786 local terms energy: -197.134558 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -628.095453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.095453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.095453 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -186.011 Base-Backbone interact. energy: -0.271 local terms energy: -199.201714 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -61.254 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -600.091130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091130 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -193.929 Base-Backbone interact. energy: -1.100 local terms energy: -204.869348 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.235670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235670 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -170.508 Base-Backbone interact. energy: -1.166 local terms energy: -182.597195 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -506.393735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.393735 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.232 local terms energy: -185.871580 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.200000 Total energy: -434.271408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.271408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.271408 (E_RNA) where: Base-Base interactions energy: -290.503 where: short stacking energy: -126.867 Base-Backbone interact. energy: 1.681 local terms energy: -145.449194 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -30.411 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -371.849139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.849139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849139 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -111.785 Base-Backbone interact. energy: 0.454 local terms energy: -135.177127 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -22.512 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -277.800827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.800827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.800827 (E_RNA) where: Base-Base interactions energy: -143.180 where: short stacking energy: -76.482 Base-Backbone interact. energy: -1.045 local terms energy: -133.576767 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -175.327750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.327750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.327750 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -52.284 Base-Backbone interact. energy: -0.793 local terms energy: -113.516366 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -675.308283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.308283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.308283 (E_RNA) where: Base-Base interactions energy: -459.410 where: short stacking energy: -209.832 Base-Backbone interact. energy: -0.214 local terms energy: -215.684054 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -655.972087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.972087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.972087 (E_RNA) where: Base-Base interactions energy: -452.291 where: short stacking energy: -194.182 Base-Backbone interact. energy: -1.711 local terms energy: -201.969991 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -619.168628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.168628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.168628 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -195.122 Base-Backbone interact. energy: -0.216 local terms energy: -193.197212 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.050000 Total energy: -614.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094443 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -185.384 Base-Backbone interact. energy: -0.156 local terms energy: -201.162636 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.100000 Total energy: -579.717253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717253 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.730 local terms energy: -179.378966 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -496.125340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.125340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.125340 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.224 local terms energy: -181.700015 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.200000 Total energy: -448.305483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305483 (E_RNA) where: Base-Base interactions energy: -289.182 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.903 local terms energy: -158.219963 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -371.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.331962 (E_RNA) where: Base-Base interactions energy: -224.499 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.378 local terms energy: -146.454595 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -300.559242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.559242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.559242 (E_RNA) where: Base-Base interactions energy: -177.320 where: short stacking energy: -83.291 Base-Backbone interact. energy: 4.492 local terms energy: -127.731689 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -11.886 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -237.920898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.920898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920898 (E_RNA) where: Base-Base interactions energy: -119.606 where: short stacking energy: -57.965 Base-Backbone interact. energy: -0.569 local terms energy: -117.745716 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -5.625 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -689.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.801224 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -207.413 Base-Backbone interact. energy: -0.428 local terms energy: -217.169626 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -64.196 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: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -648.469437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.469437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.469437 (E_RNA) where: Base-Base interactions energy: -445.896 where: short stacking energy: -188.278 Base-Backbone interact. energy: -0.689 local terms energy: -201.884411 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -59.798 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -615.306857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.306857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306857 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -184.177 Base-Backbone interact. energy: -0.278 local terms energy: -199.275509 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.050000 Total energy: -585.476258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.476258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476258 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.270 local terms energy: -182.155659 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -605.071302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071302 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.152 local terms energy: -207.361080 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -500.023114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023114 (E_RNA) where: Base-Base interactions energy: -307.675 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.159 local terms energy: -192.189562 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -430.078870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.078870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.078870 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -136.534 Base-Backbone interact. energy: 1.602 local terms energy: -150.613028 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -318.633934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633934 (E_RNA) where: Base-Base interactions energy: -193.859 where: short stacking energy: -92.931 Base-Backbone interact. energy: -1.184 local terms energy: -123.591365 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -335.745267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.745267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.745267 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.532 local terms energy: -141.946220 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -233.099545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.099545 (E_RNA) where: Base-Base interactions energy: -112.273 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.198 local terms energy: -120.628971 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -678.157743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.157743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.157743 (E_RNA) where: Base-Base interactions energy: -458.740 where: short stacking energy: -204.613 Base-Backbone interact. energy: -0.649 local terms energy: -218.769533 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 0.950000 Total energy: -651.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.543363 (E_RNA) where: Base-Base interactions energy: -452.249 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.696 local terms energy: -198.598062 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -615.509947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.509947 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -178.429 Base-Backbone interact. energy: -0.240 local terms energy: -193.882502 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.050000 Total energy: -572.380245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380245 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.265 local terms energy: -185.312883 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.061301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.061301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061301 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.274 local terms energy: -190.730075 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -509.594712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.594712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594712 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.274 local terms energy: -178.331831 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -414.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597733 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.303 local terms energy: -140.144805 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.250000 Total energy: -330.753671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.753671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.753671 (E_RNA) where: Base-Base interactions energy: -184.539 where: short stacking energy: -83.407 Base-Backbone interact. energy: -3.651 local terms energy: -142.563468 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -350.483137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.483137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.483137 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.737 local terms energy: -148.870988 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -170.434955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.434955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.434955 (E_RNA) where: Base-Base interactions energy: -78.485 where: short stacking energy: -38.713 Base-Backbone interact. energy: -0.736 local terms energy: -91.213610 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: 6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -670.542183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.542183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.542183 (E_RNA) where: Base-Base interactions energy: -457.510 where: short stacking energy: -194.519 Base-Backbone interact. energy: -1.056 local terms energy: -211.975664 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -651.212096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.212096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.212096 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -200.367 Base-Backbone interact. energy: -0.853 local terms energy: -202.962678 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -629.772255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.772255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.772255 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -179.673 Base-Backbone interact. energy: -0.671 local terms energy: -208.729152 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -602.973469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973469 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -168.261 Base-Backbone interact. energy: -1.786 local terms energy: -194.113167 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -52.941 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -590.851112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.851112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851112 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -179.690 Base-Backbone interact. energy: -0.454 local terms energy: -180.775814 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -55.951 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -497.268967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.268967 (E_RNA) where: Base-Base interactions energy: -319.544 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.219 local terms energy: -177.505417 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -373.424509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.424509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.424509 (E_RNA) where: Base-Base interactions energy: -218.735 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.406 local terms energy: -154.283697 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -365.169651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.169651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169651 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -98.632 Base-Backbone interact. energy: 0.497 local terms energy: -168.799242 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -22.978 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -277.564814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.564814 (E_RNA) where: Base-Base interactions energy: -151.582 where: short stacking energy: -79.746 Base-Backbone interact. energy: -1.658 local terms energy: -124.324024 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -210.371656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.371656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371656 (E_RNA) where: Base-Base interactions energy: -76.415 where: short stacking energy: -56.751 Base-Backbone interact. energy: -0.746 local terms energy: -133.210407 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -677.310394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.310394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.310394 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -208.785 Base-Backbone interact. energy: -0.598 local terms energy: -214.733456 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 0.950000 Total energy: -659.279498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.279498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.279498 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -196.323 Base-Backbone interact. energy: -0.842 local terms energy: -218.099838 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.000000 Total energy: -630.454570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.454570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.454570 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -185.454 Base-Backbone interact. energy: 0.240 local terms energy: -207.647337 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -600.677354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677354 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -180.211 Base-Backbone interact. energy: 2.418 local terms energy: -200.117297 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -591.436350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436350 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -169.676 Base-Backbone interact. energy: 0.669 local terms energy: -192.815611 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -507.626958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.626958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.626958 (E_RNA) where: Base-Base interactions energy: -323.857 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.955 local terms energy: -182.815045 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -41.159 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: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -378.446418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.446418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.446418 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.689 local terms energy: -161.279748 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -379.614800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.614800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.614800 (E_RNA) where: Base-Base interactions energy: -223.746 where: short stacking energy: -120.508 Base-Backbone interact. energy: -0.721 local terms energy: -155.147852 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -288.679002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.679002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.679002 (E_RNA) where: Base-Base interactions energy: -161.325 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.716 local terms energy: -126.637947 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -173.233727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.233727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.233727 (E_RNA) where: Base-Base interactions energy: -76.388 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.966 local terms energy: -95.879925 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: 14.258 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -680.788699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.788699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.788699 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -205.228 Base-Backbone interact. energy: 0.120 local terms energy: -213.767379 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -59.419 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: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -650.365715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.365715 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -191.152 Base-Backbone interact. energy: -0.808 local terms energy: -207.598496 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.000000 Total energy: -619.296225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.296225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.296225 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.654 local terms energy: -189.666690 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -617.670253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.670253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.670253 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.833 local terms energy: -197.766563 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -57.080 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -611.737326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737326 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -188.180 Base-Backbone interact. energy: -0.029 local terms energy: -181.383198 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -504.320202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.320202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.320202 (E_RNA) where: Base-Base interactions energy: -333.808 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.960 local terms energy: -169.552318 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -364.593216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.593216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.593216 (E_RNA) where: Base-Base interactions energy: -204.211 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.905 local terms energy: -159.476373 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -355.221732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.221732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.221732 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -109.979 Base-Backbone interact. energy: -1.127 local terms energy: -145.635055 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -355.176340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.176340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.176340 (E_RNA) where: Base-Base interactions energy: -206.062 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.115 local terms energy: -148.999906 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -181.546257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.546257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.546257 (E_RNA) where: Base-Base interactions energy: -65.921 where: short stacking energy: -56.885 Base-Backbone interact. energy: 0.986 local terms energy: -116.611445 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -676.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.554043 (E_RNA) where: Base-Base interactions energy: -458.642 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.881 local terms energy: -217.031239 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -661.087252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.087252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.087252 (E_RNA) where: Base-Base interactions energy: -450.193 where: short stacking energy: -194.472 Base-Backbone interact. energy: -0.361 local terms energy: -210.533865 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -624.564653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.564653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.564653 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -181.532 Base-Backbone interact. energy: 2.389 local terms energy: -196.548056 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -613.577598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.577598 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -180.844 Base-Backbone interact. energy: 1.172 local terms energy: -196.120497 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.100000 Total energy: -572.558681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558681 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -150.625 Base-Backbone interact. energy: -1.051 local terms energy: -179.929411 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -489.033080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033080 (E_RNA) where: Base-Base interactions energy: -312.846 where: short stacking energy: -141.904 Base-Backbone interact. energy: -1.353 local terms energy: -174.833902 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -354.893575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.893575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.893575 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -110.188 Base-Backbone interact. energy: -1.050 local terms energy: -138.815032 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -367.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164786 (E_RNA) where: Base-Base interactions energy: -223.058 where: short stacking energy: -101.397 Base-Backbone interact. energy: 0.313 local terms energy: -144.419903 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -12.974 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -343.537682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.537682 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -96.293 Base-Backbone interact. energy: -1.588 local terms energy: -140.745744 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -180.934938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934938 (E_RNA) where: Base-Base interactions energy: -62.538 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.896 local terms energy: -117.501205 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -3.262 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -672.363240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.363240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.363240 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -202.868 Base-Backbone interact. energy: -0.507 local terms energy: -214.018361 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 0.950000 Total energy: -659.714209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.714209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.714209 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -192.511 Base-Backbone interact. energy: 0.119 local terms energy: -220.606531 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.000000 Total energy: -614.998481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.998481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.998481 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -183.332 Base-Backbone interact. energy: -1.176 local terms energy: -183.378198 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.581 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -586.235737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235737 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.738 local terms energy: -182.416528 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.100000 Total energy: -575.714931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714931 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.838 local terms energy: -176.553062 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -481.118051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.118051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.118051 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -136.671 Base-Backbone interact. energy: 0.586 local terms energy: -170.215937 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -364.669198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.669198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.669198 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.665 local terms energy: -151.915551 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.250000 Total energy: -356.217119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.217119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.217119 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -96.020 Base-Backbone interact. energy: 0.848 local terms energy: -159.304660 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -365.219334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.219334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.219334 (E_RNA) where: Base-Base interactions energy: -209.433 where: short stacking energy: -104.606 Base-Backbone interact. energy: 1.064 local terms energy: -156.851220 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -181.851653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.851653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.851653 (E_RNA) where: Base-Base interactions energy: -68.473 where: short stacking energy: -44.965 Base-Backbone interact. energy: -0.692 local terms energy: -112.685916 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: 7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -658.221500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.221500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.221500 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -189.542 Base-Backbone interact. energy: -2.014 local terms energy: -209.720491 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -665.078513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.078513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.078513 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -198.373 Base-Backbone interact. energy: -0.142 local terms energy: -213.002073 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.803093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803093 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.097 local terms energy: -190.129665 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -606.694186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694186 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -172.739 Base-Backbone interact. energy: 0.249 local terms energy: -201.304705 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -565.682461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682461 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -168.643 Base-Backbone interact. energy: 0.924 local terms energy: -172.645324 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -508.451723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.451723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.451723 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.528 local terms energy: -172.137281 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -377.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840886 (E_RNA) where: Base-Base interactions energy: -219.664 where: short stacking energy: -114.903 Base-Backbone interact. energy: -1.308 local terms energy: -156.869022 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -374.733387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.733387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.733387 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.050 local terms energy: -145.195634 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -331.648604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.648604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.648604 (E_RNA) where: Base-Base interactions energy: -191.080 where: short stacking energy: -95.739 Base-Backbone interact. energy: 2.016 local terms energy: -142.584608 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -190.305143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.305143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.305143 (E_RNA) where: Base-Base interactions energy: -74.675 where: short stacking energy: -61.949 Base-Backbone interact. energy: 1.150 local terms energy: -116.780068 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -666.557281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.557281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.557281 (E_RNA) where: Base-Base interactions energy: -455.938 where: short stacking energy: -201.921 Base-Backbone interact. energy: -1.259 local terms energy: -209.359928 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 0.950000 Total energy: -654.825123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.825123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.825123 (E_RNA) where: Base-Base interactions energy: -453.231 where: short stacking energy: -197.781 Base-Backbone interact. energy: 1.705 local terms energy: -203.299407 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -628.781697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.781697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781697 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -179.620 Base-Backbone interact. energy: -0.850 local terms energy: -198.764619 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -56.442 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: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -596.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246713 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -175.570 Base-Backbone interact. energy: -0.055 local terms energy: -190.933843 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -50.594 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -594.373076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373076 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -171.976 Base-Backbone interact. energy: 0.447 local terms energy: -192.363497 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -508.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.812935 (E_RNA) where: Base-Base interactions energy: -327.343 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.257 local terms energy: -181.213216 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -425.159070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.159070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159070 (E_RNA) where: Base-Base interactions energy: -279.959 where: short stacking energy: -131.114 Base-Backbone interact. energy: 0.995 local terms energy: -146.195301 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -337.393424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393424 (E_RNA) where: Base-Base interactions energy: -199.372 where: short stacking energy: -97.899 Base-Backbone interact. energy: -0.771 local terms energy: -137.249826 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -18.001 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -349.802923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.802923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.802923 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -98.468 Base-Backbone interact. energy: 0.094 local terms energy: -147.541412 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -189.669785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.669785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669785 (E_RNA) where: Base-Base interactions energy: -72.656 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.591 local terms energy: -116.422918 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -669.863340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.863340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.863340 (E_RNA) where: Base-Base interactions energy: -464.439 where: short stacking energy: -207.482 Base-Backbone interact. energy: -0.256 local terms energy: -205.168704 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -63.284 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -645.991517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.991517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.991517 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -188.015 Base-Backbone interact. energy: -0.976 local terms energy: -209.959122 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -636.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.840248 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -190.573 Base-Backbone interact. energy: 2.596 local terms energy: -206.614821 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -604.816630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816630 (E_RNA) where: Base-Base interactions energy: -409.680 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.026 local terms energy: -195.110284 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.100000 Total energy: -569.525499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525499 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -160.945 Base-Backbone interact. energy: 0.075 local terms energy: -185.869896 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.433 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -512.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.016882 (E_RNA) where: Base-Base interactions energy: -327.929 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.759 local terms energy: -183.329174 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -438.136042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.136042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.136042 (E_RNA) where: Base-Base interactions energy: -277.213 where: short stacking energy: -106.148 Base-Backbone interact. energy: -2.819 local terms energy: -158.104249 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -364.555762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.555762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.555762 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.317 local terms energy: -137.961916 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -20.594 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -347.690954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.690954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.690954 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.493 local terms energy: -146.609122 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -173.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.927984 (E_RNA) where: Base-Base interactions energy: -76.313 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.197 local terms energy: -97.417388 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -665.187319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.187319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.187319 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -192.293 Base-Backbone interact. energy: -0.896 local terms energy: -218.946357 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -655.523681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.523681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.523681 (E_RNA) where: Base-Base interactions energy: -440.469 where: short stacking energy: -193.324 Base-Backbone interact. energy: -1.197 local terms energy: -213.857538 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -618.123999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.123999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.123999 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -177.681 Base-Backbone interact. energy: -1.959 local terms energy: -192.198778 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.050000 Total energy: -595.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621099 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.302 local terms energy: -190.318615 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.100000 Total energy: -573.968023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968023 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.231 local terms energy: -188.118617 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -514.194934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.194934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194934 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.702 local terms energy: -162.031767 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -446.117601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.117601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.117601 (E_RNA) where: Base-Base interactions energy: -293.639 where: short stacking energy: -130.344 Base-Backbone interact. energy: -1.694 local terms energy: -150.784314 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.250000 Total energy: -360.614385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.614385 (E_RNA) where: Base-Base interactions energy: -216.551 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.389 local terms energy: -143.674537 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -325.134040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.134040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.134040 (E_RNA) where: Base-Base interactions energy: -184.748 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.091 local terms energy: -140.295129 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -194.640879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.640879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.640879 (E_RNA) where: Base-Base interactions energy: -88.416 where: short stacking energy: -63.037 Base-Backbone interact. energy: -0.654 local terms energy: -105.570333 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: 11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -676.266577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.266577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.266577 (E_RNA) where: Base-Base interactions energy: -458.217 where: short stacking energy: -201.514 Base-Backbone interact. energy: 1.976 local terms energy: -220.024872 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -643.884992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.884992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.884992 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -189.403 Base-Backbone interact. energy: -0.240 local terms energy: -203.235311 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -598.075073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075073 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.550 local terms energy: -192.969388 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -595.932318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932318 (E_RNA) where: Base-Base interactions energy: -408.740 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.163 local terms energy: -187.029602 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -587.682402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682402 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.415 local terms energy: -199.162946 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -496.996254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.996254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996254 (E_RNA) where: Base-Base interactions energy: -322.476 where: short stacking energy: -164.998 Base-Backbone interact. energy: -1.248 local terms energy: -173.272153 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -45.798 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -376.561631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561631 (E_RNA) where: Base-Base interactions energy: -223.733 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.253 local terms energy: -152.575306 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -413.057625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.057625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.057625 (E_RNA) where: Base-Base interactions energy: -276.007 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.034 local terms energy: -137.017273 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -242.533628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.533628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.533628 (E_RNA) where: Base-Base interactions energy: -116.037 where: short stacking energy: -62.846 Base-Backbone interact. energy: -0.105 local terms energy: -126.391083 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -196.000541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.000541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.000541 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -57.709 Base-Backbone interact. energy: 0.266 local terms energy: -111.707296 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -666.250573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.250573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.250573 (E_RNA) where: Base-Base interactions energy: -450.808 where: short stacking energy: -198.300 Base-Backbone interact. energy: -1.487 local terms energy: -213.955725 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -657.568474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.568474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.568474 (E_RNA) where: Base-Base interactions energy: -453.322 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.119 local terms energy: -204.127974 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.538126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538126 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.120 local terms energy: -185.645377 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.050000 Total energy: -620.788828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.788828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.788828 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -189.765 Base-Backbone interact. energy: -0.360 local terms energy: -204.190485 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -551.809442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809442 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.063 local terms energy: -180.671993 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -499.884516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.884516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884516 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.475 local terms energy: -170.392943 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -391.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.953704 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.066 local terms energy: -154.890636 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -420.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.251173 (E_RNA) where: Base-Base interactions energy: -263.746 where: short stacking energy: -116.358 Base-Backbone interact. energy: -0.921 local terms energy: -155.584122 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -259.091877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.091877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.091877 (E_RNA) where: Base-Base interactions energy: -135.895 where: short stacking energy: -80.878 Base-Backbone interact. energy: -2.193 local terms energy: -121.004133 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -162.467153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.467153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.467153 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -42.555 Base-Backbone interact. energy: 0.388 local terms energy: -118.969342 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: 12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -664.801549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.801549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801549 (E_RNA) where: Base-Base interactions energy: -450.290 where: short stacking energy: -190.865 Base-Backbone interact. energy: 0.332 local terms energy: -214.844152 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 0.950000 Total energy: -656.699188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.699188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.699188 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -198.237 Base-Backbone interact. energy: -0.458 local terms energy: -211.839288 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.000000 Total energy: -617.233766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.233766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.233766 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -185.714 Base-Backbone interact. energy: 0.382 local terms energy: -200.623554 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -573.915929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915929 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -164.756 Base-Backbone interact. energy: 2.306 local terms energy: -183.817801 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.100000 Total energy: -570.706801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706801 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -175.386 Base-Backbone interact. energy: 0.012 local terms energy: -177.560788 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -495.284536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284536 (E_RNA) where: Base-Base interactions energy: -315.297 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.640 local terms energy: -179.347481 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -421.817493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.817493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.817493 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.410 local terms energy: -157.062469 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -373.943451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.943451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.943451 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.083 local terms energy: -152.665607 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -267.993425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993425 (E_RNA) where: Base-Base interactions energy: -134.792 where: short stacking energy: -80.481 Base-Backbone interact. energy: -1.125 local terms energy: -132.076743 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -182.995690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.995690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.995690 (E_RNA) where: Base-Base interactions energy: -84.100 where: short stacking energy: -40.299 Base-Backbone interact. energy: -1.108 local terms energy: -97.788261 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: 10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -666.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.447253 (E_RNA) where: Base-Base interactions energy: -452.028 where: short stacking energy: -207.050 Base-Backbone interact. energy: -0.037 local terms energy: -214.382980 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 0.950000 Total energy: -647.047281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.047281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.047281 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.093 local terms energy: -214.028471 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -639.293615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.293615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.293615 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -195.571 Base-Backbone interact. energy: -1.253 local terms energy: -217.148801 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 1.050000 Total energy: -601.038811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038811 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -180.618 Base-Backbone interact. energy: -1.170 local terms energy: -192.877723 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -554.959321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.959321 (E_RNA) where: Base-Base interactions energy: -377.599 where: short stacking energy: -155.468 Base-Backbone interact. energy: 0.759 local terms energy: -178.119293 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -496.460131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.460131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.460131 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -160.018 Base-Backbone interact. energy: 0.117 local terms energy: -174.757200 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -46.528 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -404.486009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.486009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.486009 (E_RNA) where: Base-Base interactions energy: -248.634 where: short stacking energy: -115.288 Base-Backbone interact. energy: 0.982 local terms energy: -156.834143 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 1.250000 Total energy: -372.776677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.776677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.776677 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.181 local terms energy: -137.563185 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -309.389845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.389845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.389845 (E_RNA) where: Base-Base interactions energy: -163.518 where: short stacking energy: -73.803 Base-Backbone interact. energy: 0.325 local terms energy: -146.197323 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -15.949 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -181.432439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.432439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.432439 (E_RNA) where: Base-Base interactions energy: -67.197 where: short stacking energy: -55.766 Base-Backbone interact. energy: -0.726 local terms energy: -113.509445 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -670.854127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.854127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.854127 (E_RNA) where: Base-Base interactions energy: -447.488 where: short stacking energy: -205.858 Base-Backbone interact. energy: -0.028 local terms energy: -223.338749 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -61.802 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -677.262919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.262919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.262919 (E_RNA) where: Base-Base interactions energy: -455.518 where: short stacking energy: -206.321 Base-Backbone interact. energy: -0.254 local terms energy: -221.490073 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.000000 Total energy: -632.967077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.967077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.967077 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -191.296 Base-Backbone interact. energy: -0.546 local terms energy: -222.631842 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -578.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.529886 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -159.791 Base-Backbone interact. energy: 0.057 local terms energy: -182.890173 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -46.357 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -560.233564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233564 (E_RNA) where: Base-Base interactions energy: -379.919 where: short stacking energy: -157.682 Base-Backbone interact. energy: 1.902 local terms energy: -182.217066 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -45.276 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -490.403781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403781 (E_RNA) where: Base-Base interactions energy: -304.857 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.285 local terms energy: -185.261440 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -374.051924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.051924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.051924 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.973 local terms energy: -150.873992 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -377.764226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764226 (E_RNA) where: Base-Base interactions energy: -224.185 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.753 local terms energy: -152.826420 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -290.857650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.857650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.857650 (E_RNA) where: Base-Base interactions energy: -156.540 where: short stacking energy: -88.458 Base-Backbone interact. energy: 1.432 local terms energy: -135.750210 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -185.970916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970916 (E_RNA) where: Base-Base interactions energy: -78.816 where: short stacking energy: -63.051 Base-Backbone interact. energy: 0.274 local terms energy: -107.428963 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -664.742035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.742035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.742035 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -199.846 Base-Backbone interact. energy: -0.109 local terms energy: -225.453403 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -650.827355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.827355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.827355 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -197.400 Base-Backbone interact. energy: -0.127 local terms energy: -215.152518 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -640.512502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.512502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.512502 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -185.628 Base-Backbone interact. energy: -0.482 local terms energy: -220.222701 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -582.935861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935861 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -163.129 Base-Backbone interact. energy: -1.122 local terms energy: -183.762336 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -543.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410148 (E_RNA) where: Base-Base interactions energy: -361.487 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.198 local terms energy: -181.725112 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -517.406469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.406469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.406469 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.419 local terms energy: -191.250747 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -350.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.647597 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -99.539 Base-Backbone interact. energy: -0.424 local terms energy: -148.927454 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -336.218935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218935 (E_RNA) where: Base-Base interactions energy: -185.782 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.588 local terms energy: -149.849247 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -359.957143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.957143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957143 (E_RNA) where: Base-Base interactions energy: -212.972 where: short stacking energy: -111.259 Base-Backbone interact. energy: -1.701 local terms energy: -145.284861 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -176.353536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.353536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.353536 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -40.243 Base-Backbone interact. energy: 3.364 local terms energy: -124.359956 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: 7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -672.349660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.349660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.349660 (E_RNA) where: Base-Base interactions energy: -453.875 where: short stacking energy: -194.265 Base-Backbone interact. energy: -0.096 local terms energy: -218.378427 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -651.677003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.677003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.677003 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -203.963 Base-Backbone interact. energy: 3.036 local terms energy: -207.141014 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -632.468497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.468497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.468497 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -196.717 Base-Backbone interact. energy: -0.018 local terms energy: -203.916266 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.080790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.080790 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.014 local terms energy: -183.620293 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -521.807933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.807933 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.296 local terms energy: -213.845123 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.150000 Total energy: -570.317382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317382 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.320 local terms energy: -180.463319 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -380.965487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.965487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965487 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -109.679 Base-Backbone interact. energy: 3.022 local terms energy: -156.531337 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -358.209250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209250 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.229 local terms energy: -154.271743 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -344.914545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.914545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.914545 (E_RNA) where: Base-Base interactions energy: -201.637 where: short stacking energy: -111.458 Base-Backbone interact. energy: -1.119 local terms energy: -142.157752 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -163.653443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.653443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653443 (E_RNA) where: Base-Base interactions energy: -45.656 where: short stacking energy: -45.656 Base-Backbone interact. energy: 0.056 local terms energy: -118.054317 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -677.890349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.890349 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -208.034 Base-Backbone interact. energy: -0.706 local terms energy: -215.540807 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -65.343 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: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -680.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.768519 (E_RNA) where: Base-Base interactions energy: -466.952 where: short stacking energy: -210.374 Base-Backbone interact. energy: -0.619 local terms energy: -213.197065 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -62.798 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -619.897891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.897891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.897891 (E_RNA) where: Base-Base interactions energy: -421.272 where: short stacking energy: -191.244 Base-Backbone interact. energy: -0.166 local terms energy: -198.459094 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.050000 Total energy: -609.741321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741321 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -183.034 Base-Backbone interact. energy: -1.915 local terms energy: -192.746205 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -527.047458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047458 (E_RNA) where: Base-Base interactions energy: -334.615 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.222 local terms energy: -192.210399 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -551.204128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204128 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.176 local terms energy: -175.896984 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -373.207324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.207324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.207324 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -115.297 Base-Backbone interact. energy: -0.208 local terms energy: -152.532731 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.250000 Total energy: -369.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.741333 (E_RNA) where: Base-Base interactions energy: -215.291 where: short stacking energy: -117.130 Base-Backbone interact. energy: 0.569 local terms energy: -155.019049 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -360.616611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.616611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.616611 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -115.182 Base-Backbone interact. energy: -1.354 local terms energy: -138.414972 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -177.339841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.339841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.339841 (E_RNA) where: Base-Base interactions energy: -66.392 where: short stacking energy: -51.823 Base-Backbone interact. energy: 0.057 local terms energy: -111.005257 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -661.446337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.446337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.446337 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -198.307 Base-Backbone interact. energy: -1.560 local terms energy: -210.743479 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -659.835204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.835204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.835204 (E_RNA) where: Base-Base interactions energy: -448.924 where: short stacking energy: -205.719 Base-Backbone interact. energy: -0.255 local terms energy: -210.656550 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.000000 Total energy: -633.174742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.174742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.174742 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -183.253 Base-Backbone interact. energy: -0.327 local terms energy: -204.493625 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.050000 Total energy: -606.250516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250516 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.558 local terms energy: -194.997536 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.869 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -572.201000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201000 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -179.270 Base-Backbone interact. energy: -0.284 local terms energy: -206.023700 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -499.490176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490176 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.184 local terms energy: -191.132059 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.200000 Total energy: -380.210243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210243 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.356 local terms energy: -152.344727 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -357.893774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.893774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.893774 (E_RNA) where: Base-Base interactions energy: -213.439 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.403 local terms energy: -144.051454 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -337.006387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.006387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.006387 (E_RNA) where: Base-Base interactions energy: -212.627 where: short stacking energy: -97.397 Base-Backbone interact. energy: -1.156 local terms energy: -123.223803 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -175.915582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.915582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.915582 (E_RNA) where: Base-Base interactions energy: -79.181 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.403 local terms energy: -96.330834 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: 9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -670.809011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.809011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.809011 (E_RNA) where: Base-Base interactions energy: -455.460 where: short stacking energy: -203.227 Base-Backbone interact. energy: -0.161 local terms energy: -215.187858 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -662.184453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.184453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.184453 (E_RNA) where: Base-Base interactions energy: -453.178 where: short stacking energy: -213.438 Base-Backbone interact. energy: -1.016 local terms energy: -207.989854 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -635.997505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.997505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.997505 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -201.493 Base-Backbone interact. energy: -0.020 local terms energy: -204.534408 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -56.766 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -598.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738928 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -170.324 Base-Backbone interact. energy: -1.310 local terms energy: -192.878453 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.828093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828093 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -169.881 Base-Backbone interact. energy: 0.166 local terms energy: -175.712155 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -527.170568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170568 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.284 local terms energy: -183.938726 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -370.714922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.714922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.714922 (E_RNA) where: Base-Base interactions energy: -211.360 where: short stacking energy: -106.158 Base-Backbone interact. energy: 0.574 local terms energy: -159.928922 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -381.605290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.605290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.605290 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -119.914 Base-Backbone interact. energy: -0.182 local terms energy: -144.403789 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -358.445820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.445820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.445820 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -115.452 Base-Backbone interact. energy: 1.488 local terms energy: -143.855748 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -176.251998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.251998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.251998 (E_RNA) where: Base-Base interactions energy: -79.991 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.420 local terms energy: -95.841230 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: 4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -687.586521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.586521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.586521 (E_RNA) where: Base-Base interactions energy: -475.477 where: short stacking energy: -216.860 Base-Backbone interact. energy: -1.219 local terms energy: -210.890985 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -62.535 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -659.192867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.192867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.192867 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -199.524 Base-Backbone interact. energy: -0.035 local terms energy: -214.088657 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -628.622433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.622433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.622433 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -183.098 Base-Backbone interact. energy: -1.116 local terms energy: -203.583717 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -612.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.633094 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -187.019 Base-Backbone interact. energy: 0.859 local terms energy: -209.189466 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -567.193386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193386 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.755 local terms energy: -175.664160 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -505.318872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.318872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318872 (E_RNA) where: Base-Base interactions energy: -321.439 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.939 local terms energy: -182.941367 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -403.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.000689 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.525 local terms energy: -145.240784 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -381.846340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.846340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846340 (E_RNA) where: Base-Base interactions energy: -232.693 where: short stacking energy: -115.437 Base-Backbone interact. energy: 0.021 local terms energy: -149.174421 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -22.879 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -354.946596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.946596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.946596 (E_RNA) where: Base-Base interactions energy: -209.639 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.514 local terms energy: -144.794133 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -187.488091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.488091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.488091 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -42.730 Base-Backbone interact. energy: -0.068 local terms energy: -112.025417 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -673.221480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.221480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.221480 (E_RNA) where: Base-Base interactions energy: -462.552 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.026 local terms energy: -210.644079 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -659.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.557354 (E_RNA) where: Base-Base interactions energy: -452.360 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.341 local terms energy: -206.856880 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -626.565582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.565582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.565582 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -194.041 Base-Backbone interact. energy: -0.706 local terms energy: -207.167728 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -582.233601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233601 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.715 local terms energy: -188.245524 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -593.363573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363573 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -178.099 Base-Backbone interact. energy: -0.689 local terms energy: -194.996046 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -514.501015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.501015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501015 (E_RNA) where: Base-Base interactions energy: -328.126 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.454 local terms energy: -185.920973 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -384.793392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.793392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.793392 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -108.061 Base-Backbone interact. energy: -1.678 local terms energy: -134.079628 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -16.220 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -349.057562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057562 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.131 local terms energy: -154.119232 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -28.199 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -351.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.305440 (E_RNA) where: Base-Base interactions energy: -215.870 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.135 local terms energy: -135.300470 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -168.996118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.996118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.996118 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -42.798 Base-Backbone interact. energy: -0.535 local terms energy: -109.528510 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -689.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.183658 (E_RNA) where: Base-Base interactions energy: -463.809 where: short stacking energy: -195.543 Base-Backbone interact. energy: -0.371 local terms energy: -225.003448 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -60.012 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: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -669.074612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.074612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.074612 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -204.883 Base-Backbone interact. energy: -1.519 local terms energy: -219.076640 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -614.062798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062798 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.495 local terms energy: -201.041977 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -48.765 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -605.897153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897153 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.936 local terms energy: -201.266720 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -579.752525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752525 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -175.059 Base-Backbone interact. energy: -1.100 local terms energy: -193.783909 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -54.978 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -501.563997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.563997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563997 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.097 local terms energy: -169.095295 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -339.922791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.922791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.922791 (E_RNA) where: Base-Base interactions energy: -203.709 where: short stacking energy: -103.995 Base-Backbone interact. energy: -0.548 local terms energy: -135.665470 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.250000 Total energy: -367.922612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.922612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.922612 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -111.223 Base-Backbone interact. energy: 4.846 local terms energy: -154.458052 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -360.096952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.096952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.096952 (E_RNA) where: Base-Base interactions energy: -218.798 where: short stacking energy: -108.385 Base-Backbone interact. energy: -1.408 local terms energy: -139.890732 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -193.623715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.623715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.623715 (E_RNA) where: Base-Base interactions energy: -78.811 where: short stacking energy: -58.165 Base-Backbone interact. energy: 0.317 local terms energy: -115.129337 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -682.033489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.033489 (E_RNA) where: Base-Base interactions energy: -468.312 where: short stacking energy: -211.893 Base-Backbone interact. energy: -0.654 local terms energy: -213.067829 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -667.478277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.478277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.478277 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -198.419 Base-Backbone interact. energy: -0.423 local terms energy: -223.345871 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -608.880892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880892 (E_RNA) where: Base-Base interactions energy: -415.290 where: short stacking energy: -172.986 Base-Backbone interact. energy: 0.071 local terms energy: -193.662056 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.050000 Total energy: -622.671766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.671766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.671766 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -190.720 Base-Backbone interact. energy: -0.313 local terms energy: -209.958669 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -571.673552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673552 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -166.067 Base-Backbone interact. energy: -1.125 local terms energy: -181.728324 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -504.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446691 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.282 local terms energy: -175.669914 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.200000 Total energy: -373.079504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.079504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.079504 (E_RNA) where: Base-Base interactions energy: -221.512 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.953 local terms energy: -150.615124 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -331.317494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.317494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.317494 (E_RNA) where: Base-Base interactions energy: -178.408 where: short stacking energy: -99.072 Base-Backbone interact. energy: -1.179 local terms energy: -151.731115 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -332.622409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.622409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622409 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.262 local terms energy: -144.187602 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -187.383764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.383764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.383764 (E_RNA) where: Base-Base interactions energy: -101.311 where: short stacking energy: -56.985 Base-Backbone interact. energy: 1.582 local terms energy: -87.654964 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: 8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -671.390016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.390016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.390016 (E_RNA) where: Base-Base interactions energy: -466.049 where: short stacking energy: -206.027 Base-Backbone interact. energy: -0.374 local terms energy: -204.966719 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -669.046781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.046781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.046781 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -211.776 Base-Backbone interact. energy: -0.494 local terms energy: -220.868537 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -644.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.019420 (E_RNA) where: Base-Base interactions energy: -458.506 where: short stacking energy: -185.650 Base-Backbone interact. energy: 1.640 local terms energy: -187.153458 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.050000 Total energy: -625.119731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.119731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.119731 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -197.820 Base-Backbone interact. energy: 1.460 local terms energy: -203.140856 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -64.467 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -558.305186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305186 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.264 local terms energy: -182.287821 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -52.565 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -514.133125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133125 (E_RNA) where: Base-Base interactions energy: -323.757 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.097 local terms energy: -190.278530 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -379.261441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.261441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.261441 (E_RNA) where: Base-Base interactions energy: -232.874 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.234 local terms energy: -146.153282 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -354.394943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.394943 (E_RNA) where: Base-Base interactions energy: -215.516 where: short stacking energy: -100.207 Base-Backbone interact. energy: 2.354 local terms energy: -141.232187 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -17.470 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -314.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.290271 (E_RNA) where: Base-Base interactions energy: -188.103 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.759 local terms energy: -125.427381 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -168.543365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.543365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.543365 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -43.077 Base-Backbone interact. energy: -0.516 local terms energy: -101.651090 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: 11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -684.914521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.914521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.914521 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -216.385 Base-Backbone interact. energy: -0.114 local terms energy: -232.858203 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -657.845416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.845416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.845416 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -207.569 Base-Backbone interact. energy: -0.417 local terms energy: -215.880392 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -624.353332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.353332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.353332 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -181.507 Base-Backbone interact. energy: -0.395 local terms energy: -204.796409 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.050000 Total energy: -608.434157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.434157 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -191.519 Base-Backbone interact. energy: 0.007 local terms energy: -189.801476 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.385644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385644 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.714 local terms energy: -187.313829 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -505.777259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.777259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777259 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.123 local terms energy: -195.689173 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -360.767787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.767787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.767787 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -85.153 Base-Backbone interact. energy: -1.340 local terms energy: -160.439952 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -353.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.231400 (E_RNA) where: Base-Base interactions energy: -209.628 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.317 local terms energy: -143.286885 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -25.196 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -322.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.040894 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -91.944 Base-Backbone interact. energy: -2.354 local terms energy: -132.306684 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -169.379204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.379204 (E_RNA) where: Base-Base interactions energy: -52.835 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.703 local terms energy: -115.841570 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -683.813591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.813591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.813591 (E_RNA) where: Base-Base interactions energy: -477.003 where: short stacking energy: -216.391 Base-Backbone interact. energy: -0.259 local terms energy: -206.551836 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -639.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.790935 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -191.219 Base-Backbone interact. energy: 0.390 local terms energy: -200.343165 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -619.541345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.541345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.541345 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.715 local terms energy: -192.807986 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.050000 Total energy: -619.869339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.869339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.869339 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.380 local terms energy: -214.550459 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -548.148383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.148383 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.891 local terms energy: -184.966796 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -493.385707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.385707 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -153.081 Base-Backbone interact. energy: 0.565 local terms energy: -175.720127 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.200000 Total energy: -378.312421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312421 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -119.141 Base-Backbone interact. energy: 3.077 local terms energy: -158.769292 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -331.368992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.368992 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.768 local terms energy: -150.814721 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -361.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.666255 (E_RNA) where: Base-Base interactions energy: -213.088 where: short stacking energy: -104.797 Base-Backbone interact. energy: 1.882 local terms energy: -150.459714 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -29.196 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -205.476079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.476079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.476079 (E_RNA) where: Base-Base interactions energy: -104.501 where: short stacking energy: -62.190 Base-Backbone interact. energy: -0.944 local terms energy: -100.031309 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -697.808650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.808650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.808650 (E_RNA) where: Base-Base interactions energy: -471.179 where: short stacking energy: -210.523 Base-Backbone interact. energy: 0.324 local terms energy: -226.954019 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -631.379894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.379894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.379894 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -184.978 Base-Backbone interact. energy: -0.712 local terms energy: -183.936618 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.000000 Total energy: -642.073188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.073188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.073188 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -200.707 Base-Backbone interact. energy: 0.256 local terms energy: -202.270049 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -62.606 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.050000 Total energy: -591.638915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638915 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.305 local terms energy: -197.535071 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.100000 Total energy: -581.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985361 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -180.727 Base-Backbone interact. energy: -0.255 local terms energy: -199.448260 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -54.948 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -509.537335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537335 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -164.952 Base-Backbone interact. energy: 0.012 local terms energy: -176.841939 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -371.618818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.618818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618818 (E_RNA) where: Base-Base interactions energy: -214.024 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.244 local terms energy: -157.350364 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -374.797184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797184 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -120.628 Base-Backbone interact. energy: -0.882 local terms energy: -134.613454 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -356.301202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.301202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.301202 (E_RNA) where: Base-Base interactions energy: -220.551 where: short stacking energy: -105.314 Base-Backbone interact. energy: 1.343 local terms energy: -137.093791 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -229.242352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.242352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.242352 (E_RNA) where: Base-Base interactions energy: -117.197 where: short stacking energy: -56.041 Base-Backbone interact. energy: 3.895 local terms energy: -115.940758 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -690.662468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.662468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.662468 (E_RNA) where: Base-Base interactions energy: -469.323 where: short stacking energy: -214.391 Base-Backbone interact. energy: -0.058 local terms energy: -221.281187 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -646.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.269603 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -193.330 Base-Backbone interact. energy: -0.524 local terms energy: -195.647014 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -638.877768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.877768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.877768 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -193.593 Base-Backbone interact. energy: -0.429 local terms energy: -202.507294 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -602.651105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651105 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.518 local terms energy: -185.950910 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735231 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -176.535 Base-Backbone interact. energy: 0.651 local terms energy: -185.227769 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -507.238572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.238572 (E_RNA) where: Base-Base interactions energy: -323.959 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.800 local terms energy: -182.480124 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.200000 Total energy: -372.311879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.311879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.311879 (E_RNA) where: Base-Base interactions energy: -229.453 where: short stacking energy: -110.243 Base-Backbone interact. energy: 3.551 local terms energy: -146.409484 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -361.759111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.759111 (E_RNA) where: Base-Base interactions energy: -219.265 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.715 local terms energy: -141.778623 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -193.056033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.056033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.056033 (E_RNA) where: Base-Base interactions energy: -76.324 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.231 local terms energy: -116.500389 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -251.994896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.994896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.994896 (E_RNA) where: Base-Base interactions energy: -139.183 where: short stacking energy: -50.690 Base-Backbone interact. energy: -0.393 local terms energy: -112.419444 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -684.805916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.805916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.805916 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -217.326 Base-Backbone interact. energy: -0.130 local terms energy: -218.836359 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 0.950000 Total energy: -651.596294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.596294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.596294 (E_RNA) where: Base-Base interactions energy: -450.164 where: short stacking energy: -196.982 Base-Backbone interact. energy: 1.007 local terms energy: -202.439884 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -646.085124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.085124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.085124 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -187.709 Base-Backbone interact. energy: 0.049 local terms energy: -198.785871 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.050000 Total energy: -611.794257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.794257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794257 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -186.288 Base-Backbone interact. energy: 0.442 local terms energy: -201.527296 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -566.405700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405700 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.658 local terms energy: -183.740722 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -488.813278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.813278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813278 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.306 local terms energy: -176.765632 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.200000 Total energy: -382.291601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291601 (E_RNA) where: Base-Base interactions energy: -216.101 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.432 local terms energy: -165.758559 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -366.734549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.734549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.734549 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -114.037 Base-Backbone interact. energy: 2.196 local terms energy: -146.354777 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -29.196 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -243.766472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.766472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.766472 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -85.958 Base-Backbone interact. energy: 0.376 local terms energy: -125.400141 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -15.272 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -256.413157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.413157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.413157 (E_RNA) where: Base-Base interactions energy: -123.770 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.549 local terms energy: -132.094964 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -662.952024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.952024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.952024 (E_RNA) where: Base-Base interactions energy: -457.589 where: short stacking energy: -200.590 Base-Backbone interact. energy: -1.206 local terms energy: -204.157110 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -662.804745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.804745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.804745 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -215.941 Base-Backbone interact. energy: -0.091 local terms energy: -220.788692 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -69.062 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -606.474608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.474608 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.666 local terms energy: -188.835108 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -618.233064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.233064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.233064 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -185.810 Base-Backbone interact. energy: 0.083 local terms energy: -198.500524 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -43.388 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.999939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999939 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.324 local terms energy: -184.463059 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -501.647452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.647452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.647452 (E_RNA) where: Base-Base interactions energy: -324.646 where: short stacking energy: -159.835 Base-Backbone interact. energy: 0.386 local terms energy: -177.386892 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -414.276160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.276160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.276160 (E_RNA) where: Base-Base interactions energy: -267.974 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.353 local terms energy: -145.949880 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -363.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688056 (E_RNA) where: Base-Base interactions energy: -220.737 where: short stacking energy: -102.536 Base-Backbone interact. energy: -1.179 local terms energy: -141.771910 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -248.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.637811 (E_RNA) where: Base-Base interactions energy: -127.565 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.037 local terms energy: -121.035921 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -160.148115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.148115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.148115 (E_RNA) where: Base-Base interactions energy: -72.969 where: short stacking energy: -37.854 Base-Backbone interact. energy: 4.325 local terms energy: -91.504168 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: 9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -673.060394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.060394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.060394 (E_RNA) where: Base-Base interactions energy: -466.455 where: short stacking energy: -212.172 Base-Backbone interact. energy: -0.237 local terms energy: -206.368034 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -664.854319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.854319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.854319 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -203.137 Base-Backbone interact. energy: -0.051 local terms energy: -212.956653 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -644.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.745658 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -214.255 Base-Backbone interact. energy: 1.239 local terms energy: -210.059870 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -611.028529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.028529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.028529 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -192.225 Base-Backbone interact. energy: -1.818 local terms energy: -178.622752 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.100000 Total energy: -559.431403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431403 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -165.973 Base-Backbone interact. energy: 1.219 local terms energy: -194.065839 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -505.868137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.868137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.868137 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.160 local terms energy: -194.330415 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -421.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.997434 (E_RNA) where: Base-Base interactions energy: -267.636 where: short stacking energy: -108.714 Base-Backbone interact. energy: -0.332 local terms energy: -154.029371 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -350.779925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.779925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.779925 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -99.251 Base-Backbone interact. energy: -1.040 local terms energy: -142.553274 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -252.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.622045 (E_RNA) where: Base-Base interactions energy: -138.429 where: short stacking energy: -66.034 Base-Backbone interact. energy: -1.823 local terms energy: -112.369854 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -173.062034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.062034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.062034 (E_RNA) where: Base-Base interactions energy: -63.025 where: short stacking energy: -33.347 Base-Backbone interact. energy: 2.739 local terms energy: -112.776761 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: 5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -681.614132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.614132 (E_RNA) where: Base-Base interactions energy: -467.635 where: short stacking energy: -205.958 Base-Backbone interact. energy: -0.460 local terms energy: -213.519210 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.950000 Total energy: -649.031757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.031757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.031757 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -195.577 Base-Backbone interact. energy: 0.809 local terms energy: -205.956577 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.000000 Total energy: -632.304241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.304241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.304241 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -180.974 Base-Backbone interact. energy: -0.104 local terms energy: -220.166530 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -61.581 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.924349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924349 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.805 local terms energy: -189.111989 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -55.886 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -593.364852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364852 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.702 local terms energy: -188.797635 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -499.127218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.127218 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.373 local terms energy: -177.372596 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -437.860339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.860339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.860339 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -121.694 Base-Backbone interact. energy: 0.054 local terms energy: -168.195516 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -30.196 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -354.159229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.159229 (E_RNA) where: Base-Base interactions energy: -215.908 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.169 local terms energy: -138.082245 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -181.421058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.421058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.421058 (E_RNA) where: Base-Base interactions energy: -71.918 where: short stacking energy: -62.803 Base-Backbone interact. energy: 0.136 local terms energy: -109.638689 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -164.587181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.587181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.587181 (E_RNA) where: Base-Base interactions energy: -56.244 where: short stacking energy: -50.451 Base-Backbone interact. energy: 1.518 local terms energy: -109.861051 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -665.308112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.308112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.308112 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -204.413 Base-Backbone interact. energy: 0.939 local terms energy: -218.157180 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -632.496579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.496579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.496579 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -188.832 Base-Backbone interact. energy: -0.793 local terms energy: -204.188201 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.000000 Total energy: -643.008170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.008170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008170 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.126 local terms energy: -208.559616 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.050000 Total energy: -602.876545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876545 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -178.701 Base-Backbone interact. energy: -1.130 local terms energy: -187.903678 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.100000 Total energy: -574.860372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860372 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -178.823 Base-Backbone interact. energy: -2.637 local terms energy: -161.532282 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.150000 Total energy: -446.887621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.887621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.887621 (E_RNA) where: Base-Base interactions energy: -273.719 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.689 local terms energy: -173.857560 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -33.947 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -492.277832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277832 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.152 local terms energy: -171.471881 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -352.285430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.285430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.285430 (E_RNA) where: Base-Base interactions energy: -204.554 where: short stacking energy: -110.022 Base-Backbone interact. energy: -1.702 local terms energy: -146.029294 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -188.503040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.503040 (E_RNA) where: Base-Base interactions energy: -77.660 where: short stacking energy: -53.285 Base-Backbone interact. energy: -0.966 local terms energy: -109.877218 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -194.778580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.778580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.778580 (E_RNA) where: Base-Base interactions energy: -79.806 where: short stacking energy: -53.481 Base-Backbone interact. energy: -2.246 local terms energy: -112.725890 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -667.168363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.168363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.168363 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -208.894 Base-Backbone interact. energy: -0.067 local terms energy: -213.637631 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -646.686029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.686029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.686029 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -197.188 Base-Backbone interact. energy: 1.832 local terms energy: -209.776144 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 1.000000 Total energy: -634.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958869 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.053 local terms energy: -214.000984 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 1.050000 Total energy: -605.628347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628347 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -179.501 Base-Backbone interact. energy: -0.375 local terms energy: -198.827281 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -578.872514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872514 (E_RNA) where: Base-Base interactions energy: -390.929 where: short stacking energy: -174.497 Base-Backbone interact. energy: -1.511 local terms energy: -186.432678 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -434.745518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.745518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745518 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.911 local terms energy: -154.833149 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -472.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790032 (E_RNA) where: Base-Base interactions energy: -305.552 where: short stacking energy: -151.758 Base-Backbone interact. energy: 0.710 local terms energy: -167.948201 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -372.627074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.627074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627074 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.433 local terms energy: -146.008895 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -192.983640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.983640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983640 (E_RNA) where: Base-Base interactions energy: -62.762 where: short stacking energy: -49.366 Base-Backbone interact. energy: 5.470 local terms energy: -135.691912 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -192.029956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.029956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.029956 (E_RNA) where: Base-Base interactions energy: -80.699 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.771 local terms energy: -110.560607 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -7.297 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -670.755801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.755801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.755801 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -192.045 Base-Backbone interact. energy: -1.154 local terms energy: -220.792868 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -650.723425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.723425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.723425 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -193.964 Base-Backbone interact. energy: -0.198 local terms energy: -206.640603 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -58.515 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -626.824985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.824985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.824985 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -188.638 Base-Backbone interact. energy: -0.269 local terms energy: -202.719066 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.050000 Total energy: -605.026424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.026424 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -165.999 Base-Backbone interact. energy: 0.792 local terms energy: -203.677285 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -577.119296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119296 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -164.750 Base-Backbone interact. energy: 0.494 local terms energy: -192.908276 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -506.037390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037390 (E_RNA) where: Base-Base interactions energy: -344.889 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.763 local terms energy: -160.386032 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -426.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.044171 (E_RNA) where: Base-Base interactions energy: -271.232 where: short stacking energy: -122.184 Base-Backbone interact. energy: -1.423 local terms energy: -153.388646 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -373.934006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.934006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.934006 (E_RNA) where: Base-Base interactions energy: -217.040 where: short stacking energy: -104.367 Base-Backbone interact. energy: -1.482 local terms energy: -155.412067 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -193.710498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.710498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.710498 (E_RNA) where: Base-Base interactions energy: -77.891 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.484 local terms energy: -115.334609 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -187.134709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.134709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.134709 (E_RNA) where: Base-Base interactions energy: -70.091 where: short stacking energy: -50.764 Base-Backbone interact. energy: -1.062 local terms energy: -115.981409 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -664.667536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.667536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.667536 (E_RNA) where: Base-Base interactions energy: -450.371 where: short stacking energy: -199.415 Base-Backbone interact. energy: -0.152 local terms energy: -214.145202 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 0.950000 Total energy: -662.445179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.445179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.445179 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -200.126 Base-Backbone interact. energy: -0.207 local terms energy: -220.979605 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -62.074 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -624.598536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.598536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598536 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -188.708 Base-Backbone interact. energy: 0.075 local terms energy: -194.875637 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -54.879 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -620.054843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.054843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.054843 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -193.187 Base-Backbone interact. energy: -0.140 local terms energy: -194.739993 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.100000 Total energy: -567.641228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641228 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.905 local terms energy: -176.115559 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -508.294532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.294532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294532 (E_RNA) where: Base-Base interactions energy: -322.354 where: short stacking energy: -155.152 Base-Backbone interact. energy: 1.067 local terms energy: -187.008007 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -435.058539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.058539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.058539 (E_RNA) where: Base-Base interactions energy: -282.134 where: short stacking energy: -129.067 Base-Backbone interact. energy: 0.314 local terms energy: -153.238273 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -378.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.760383 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -118.752 Base-Backbone interact. energy: -2.969 local terms energy: -137.154772 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -181.907831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.907831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.907831 (E_RNA) where: Base-Base interactions energy: -64.836 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.198 local terms energy: -116.873173 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -175.110075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.110075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110075 (E_RNA) where: Base-Base interactions energy: -58.504 where: short stacking energy: -46.226 Base-Backbone interact. energy: 0.170 local terms energy: -116.776781 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -680.128625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.128625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.128625 (E_RNA) where: Base-Base interactions energy: -457.104 where: short stacking energy: -192.469 Base-Backbone interact. energy: -0.531 local terms energy: -222.494257 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -66.824 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -639.251978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.251978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.251978 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -200.140 Base-Backbone interact. energy: -2.817 local terms energy: -201.784563 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.000000 Total energy: -639.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.783806 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -197.065 Base-Backbone interact. energy: -0.406 local terms energy: -208.754797 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.475567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475567 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.156 local terms energy: -192.673743 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.100000 Total energy: -618.182630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.182630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.182630 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.010 local terms energy: -202.616260 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -491.014098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.014098 (E_RNA) where: Base-Base interactions energy: -321.116 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.982 local terms energy: -168.916020 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -412.472228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.472228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.472228 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -118.722 Base-Backbone interact. energy: 1.123 local terms energy: -163.066214 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -374.558741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558741 (E_RNA) where: Base-Base interactions energy: -224.943 where: short stacking energy: -123.528 Base-Backbone interact. energy: -0.301 local terms energy: -149.314435 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -231.912057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.912057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.912057 (E_RNA) where: Base-Base interactions energy: -114.412 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.386 local terms energy: -117.113467 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -179.687632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.687632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.687632 (E_RNA) where: Base-Base interactions energy: -73.894 where: short stacking energy: -53.408 Base-Backbone interact. energy: -0.641 local terms energy: -105.153055 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: 9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -670.626178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.626178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.626178 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -194.179 Base-Backbone interact. energy: -0.308 local terms energy: -220.079949 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -636.452336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.452336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.452336 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -186.238 Base-Backbone interact. energy: -1.018 local terms energy: -206.167388 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -653.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.275655 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -198.628 Base-Backbone interact. energy: -0.376 local terms energy: -209.218556 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -591.421889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421889 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.241 local terms energy: -192.565174 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.100000 Total energy: -614.303552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.303552 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -188.159 Base-Backbone interact. energy: -0.054 local terms energy: -193.384372 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -510.586880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.586880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586880 (E_RNA) where: Base-Base interactions energy: -330.977 where: short stacking energy: -146.434 Base-Backbone interact. energy: 0.901 local terms energy: -180.511013 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -438.683129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.683129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.683129 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -119.466 Base-Backbone interact. energy: -1.002 local terms energy: -151.831500 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -417.102277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.102277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.102277 (E_RNA) where: Base-Base interactions energy: -267.549 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.637 local terms energy: -148.915980 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -227.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.608344 (E_RNA) where: Base-Base interactions energy: -113.211 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.325 local terms energy: -114.072772 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -174.570351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.570351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.570351 (E_RNA) where: Base-Base interactions energy: -81.872 where: short stacking energy: -52.771 Base-Backbone interact. energy: -1.430 local terms energy: -91.268006 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: 16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -678.169227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.169227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.169227 (E_RNA) where: Base-Base interactions energy: -465.460 where: short stacking energy: -202.173 Base-Backbone interact. energy: -0.096 local terms energy: -212.613521 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -665.737047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.737047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.737047 (E_RNA) where: Base-Base interactions energy: -457.298 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.509 local terms energy: -207.929407 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -619.838263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.838263 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -183.043 Base-Backbone interact. energy: 1.995 local terms energy: -208.415304 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.050000 Total energy: -615.967385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.967385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.967385 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.370 local terms energy: -196.237189 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -589.933738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933738 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -189.298 Base-Backbone interact. energy: -0.524 local terms energy: -183.744719 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -496.600215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600215 (E_RNA) where: Base-Base interactions energy: -323.836 where: short stacking energy: -149.736 Base-Backbone interact. energy: -1.347 local terms energy: -171.417078 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -449.238514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.238514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238514 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -133.988 Base-Backbone interact. energy: 0.357 local terms energy: -157.312071 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -408.159489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.159489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.159489 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -110.839 Base-Backbone interact. energy: 0.488 local terms energy: -157.275404 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -196.248025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.248025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.248025 (E_RNA) where: Base-Base interactions energy: -68.105 where: short stacking energy: -58.194 Base-Backbone interact. energy: 4.162 local terms energy: -132.304718 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -164.446616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.446616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.446616 (E_RNA) where: Base-Base interactions energy: -54.336 where: short stacking energy: -53.811 Base-Backbone interact. energy: -0.178 local terms energy: -109.932579 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -671.110694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.110694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.110694 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -201.419 Base-Backbone interact. energy: -0.588 local terms energy: -222.833427 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -63.576 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -660.188690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.188690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.188690 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.770 local terms energy: -214.141768 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -629.699046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.699046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699046 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -185.042 Base-Backbone interact. energy: -0.318 local terms energy: -196.096146 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -56.196 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: 360 Temperature: 1.050000 Total energy: -595.753469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753469 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.776 local terms energy: -191.644789 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -61.159 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -577.104677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104677 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.294 local terms energy: -176.141630 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -514.041912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.041912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041912 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -165.284 Base-Backbone interact. energy: -1.141 local terms energy: -159.218652 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -432.389825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.389825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.389825 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -122.380 Base-Backbone interact. energy: 0.215 local terms energy: -165.439933 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -392.124796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124796 (E_RNA) where: Base-Base interactions energy: -235.488 where: short stacking energy: -130.975 Base-Backbone interact. energy: 0.236 local terms energy: -156.873281 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -230.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.692029 (E_RNA) where: Base-Base interactions energy: -101.534 where: short stacking energy: -74.498 Base-Backbone interact. energy: 1.627 local terms energy: -130.784766 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -179.245604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.245604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.245604 (E_RNA) where: Base-Base interactions energy: -72.817 where: short stacking energy: -60.723 Base-Backbone interact. energy: -1.330 local terms energy: -105.098556 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -1.194 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -668.082531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.082531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.082531 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -212.855 Base-Backbone interact. energy: -0.179 local terms energy: -223.257842 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -650.067596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.067596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.067596 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -203.267 Base-Backbone interact. energy: -1.309 local terms energy: -205.101061 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -616.591363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.591363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.591363 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -181.522 Base-Backbone interact. energy: -0.494 local terms energy: -187.227412 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -596.451927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451927 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -178.409 Base-Backbone interact. energy: 0.755 local terms energy: -200.891949 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -592.001242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001242 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -178.036 Base-Backbone interact. energy: -0.263 local terms energy: -189.867124 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -508.059516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059516 (E_RNA) where: Base-Base interactions energy: -332.843 where: short stacking energy: -162.313 Base-Backbone interact. energy: 0.877 local terms energy: -176.093598 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -41.345 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -379.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163507 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -114.294 Base-Backbone interact. energy: 1.391 local terms energy: -151.788994 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -20.798 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -371.113564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.113564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113564 (E_RNA) where: Base-Base interactions energy: -219.243 where: short stacking energy: -118.741 Base-Backbone interact. energy: 0.245 local terms energy: -152.115394 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -202.930825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930825 (E_RNA) where: Base-Base interactions energy: -81.107 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.945 local terms energy: -120.878570 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -180.909528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.909528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.909528 (E_RNA) where: Base-Base interactions energy: -57.693 where: short stacking energy: -55.373 Base-Backbone interact. energy: 0.586 local terms energy: -123.801845 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -657.421177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.421177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.421177 (E_RNA) where: Base-Base interactions energy: -452.387 where: short stacking energy: -197.502 Base-Backbone interact. energy: -0.166 local terms energy: -204.868577 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -642.343972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.343972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.343972 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.637 local terms energy: -207.816117 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -54.576 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -635.032046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.032046 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -187.241 Base-Backbone interact. energy: 1.441 local terms energy: -219.226692 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -596.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329450 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.711 local terms energy: -184.234487 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -46.574 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -593.262344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262344 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -176.206 Base-Backbone interact. energy: 0.515 local terms energy: -195.568013 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -501.088336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088336 (E_RNA) where: Base-Base interactions energy: -325.004 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.088 local terms energy: -175.996352 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -44.114 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -387.751478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.751478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.751478 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -117.955 Base-Backbone interact. energy: -2.058 local terms energy: -142.877912 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.196 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -374.722980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.722980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.722980 (E_RNA) where: Base-Base interactions energy: -232.468 where: short stacking energy: -119.236 Base-Backbone interact. energy: 2.693 local terms energy: -144.947549 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -201.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.231848 (E_RNA) where: Base-Base interactions energy: -101.148 where: short stacking energy: -32.631 Base-Backbone interact. energy: -1.232 local terms energy: -98.851923 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: 8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -177.814408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.814408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.814408 (E_RNA) where: Base-Base interactions energy: -51.806 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.231 local terms energy: -125.777744 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -665.367801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.367801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.367801 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -210.766 Base-Backbone interact. energy: -0.238 local terms energy: -214.189333 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -61.357 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -655.546492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.546492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.546492 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -197.019 Base-Backbone interact. energy: -0.651 local terms energy: -209.402898 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -624.163607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.163607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.163607 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -198.679 Base-Backbone interact. energy: -0.451 local terms energy: -202.581261 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -59.959 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -617.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.572450 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -175.236 Base-Backbone interact. energy: 1.149 local terms energy: -197.119576 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.100000 Total energy: -576.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939536 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.999 local terms energy: -189.474267 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -496.320398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.320398 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.256 local terms energy: -169.510682 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -380.648875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.648875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.648875 (E_RNA) where: Base-Base interactions energy: -233.900 where: short stacking energy: -120.555 Base-Backbone interact. energy: 0.150 local terms energy: -146.898956 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -369.055174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.055174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.055174 (E_RNA) where: Base-Base interactions energy: -218.901 where: short stacking energy: -112.654 Base-Backbone interact. energy: -1.178 local terms energy: -148.976026 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -183.229378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.229378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.229378 (E_RNA) where: Base-Base interactions energy: -76.466 where: short stacking energy: -52.533 Base-Backbone interact. energy: -1.486 local terms energy: -105.276551 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -189.852692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.852692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.852692 (E_RNA) where: Base-Base interactions energy: -79.330 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.793 local terms energy: -109.729025 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -669.635025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.635025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.635025 (E_RNA) where: Base-Base interactions energy: -454.831 where: short stacking energy: -210.589 Base-Backbone interact. energy: -0.045 local terms energy: -214.758488 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -67.343 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -649.557524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.557524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.557524 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -196.790 Base-Backbone interact. energy: -0.075 local terms energy: -201.717775 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -618.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.389695 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -178.329 Base-Backbone interact. energy: -0.268 local terms energy: -199.051303 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -612.968482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.968482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968482 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -185.394 Base-Backbone interact. energy: -0.404 local terms energy: -195.452294 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -55.920 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -578.969927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969927 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -158.058 Base-Backbone interact. energy: -1.105 local terms energy: -194.029238 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -482.769798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.769798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769798 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.307 local terms energy: -180.986887 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.200000 Total energy: -361.075277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.075277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.075277 (E_RNA) where: Base-Base interactions energy: -220.654 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.087 local terms energy: -140.334240 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -390.188440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.188440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.188440 (E_RNA) where: Base-Base interactions energy: -251.681 where: short stacking energy: -119.327 Base-Backbone interact. energy: -1.075 local terms energy: -137.431998 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -188.091261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.091261 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -48.803 Base-Backbone interact. energy: 1.017 local terms energy: -119.916731 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -174.435619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.435619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.435619 (E_RNA) where: Base-Base interactions energy: -59.300 where: short stacking energy: -56.478 Base-Backbone interact. energy: -0.155 local terms energy: -114.981244 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -674.441889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.441889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.441889 (E_RNA) where: Base-Base interactions energy: -448.127 where: short stacking energy: -211.598 Base-Backbone interact. energy: -0.150 local terms energy: -226.165320 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -659.235415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.235415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.235415 (E_RNA) where: Base-Base interactions energy: -454.236 where: short stacking energy: -198.618 Base-Backbone interact. energy: 1.897 local terms energy: -206.896581 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -607.618366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618366 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -177.808 Base-Backbone interact. energy: -0.503 local terms energy: -195.970894 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.050000 Total energy: -616.804295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.804295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.804295 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.326 local terms energy: -203.868244 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.100000 Total energy: -594.127660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127660 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.662 local terms energy: -192.246393 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -489.512178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.512178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512178 (E_RNA) where: Base-Base interactions energy: -327.855 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.206 local terms energy: -161.451899 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -40.512 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -378.815977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.815977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.815977 (E_RNA) where: Base-Base interactions energy: -219.462 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.014 local terms energy: -159.339342 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -357.444600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.444600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.444600 (E_RNA) where: Base-Base interactions energy: -209.538 where: short stacking energy: -106.258 Base-Backbone interact. energy: 0.466 local terms energy: -148.372491 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -215.240722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.240722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.240722 (E_RNA) where: Base-Base interactions energy: -113.441 where: short stacking energy: -73.637 Base-Backbone interact. energy: 0.550 local terms energy: -102.349277 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -170.541697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.541697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.541697 (E_RNA) where: Base-Base interactions energy: -68.169 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.547 local terms energy: -101.825126 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -671.120164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.120164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.120164 (E_RNA) where: Base-Base interactions energy: -450.846 where: short stacking energy: -201.998 Base-Backbone interact. energy: -0.749 local terms energy: -219.524859 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -653.513493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.513493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.513493 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -201.471 Base-Backbone interact. energy: -0.161 local terms energy: -203.722563 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -634.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.526153 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.023 local terms energy: -204.050821 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -588.135572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135572 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.436 local terms energy: -203.240667 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -604.296554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.296554 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.538 local terms energy: -193.746676 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -511.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.560739 (E_RNA) where: Base-Base interactions energy: -334.363 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.621 local terms energy: -176.576384 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -370.370675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.370675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.370675 (E_RNA) where: Base-Base interactions energy: -210.073 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.323 local terms energy: -159.974780 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -363.108738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.108738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108738 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.186 local terms energy: -147.334191 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -187.444420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.444420 (E_RNA) where: Base-Base interactions energy: -64.515 where: short stacking energy: -59.763 Base-Backbone interact. energy: 0.904 local terms energy: -123.833107 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -12.653 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -226.772131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.772131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772131 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -72.423 Base-Backbone interact. energy: 3.876 local terms energy: -118.624614 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -674.056932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.056932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.056932 (E_RNA) where: Base-Base interactions energy: -464.730 where: short stacking energy: -211.633 Base-Backbone interact. energy: -0.056 local terms energy: -209.270527 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -658.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.510407 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -199.489 Base-Backbone interact. energy: -0.486 local terms energy: -218.184645 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -635.091422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.091422 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.857 local terms energy: -202.304055 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -612.367035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367035 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -181.402 Base-Backbone interact. energy: -0.215 local terms energy: -196.830024 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.100000 Total energy: -576.312887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312887 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.767 local terms energy: -177.570184 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -485.860585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.860585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860585 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -149.707 Base-Backbone interact. energy: -1.242 local terms energy: -167.127055 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -353.536649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.536649 (E_RNA) where: Base-Base interactions energy: -219.751 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.984 local terms energy: -132.801501 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -410.487292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.487292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.487292 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -142.360 Base-Backbone interact. energy: 0.320 local terms energy: -165.307641 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -33.653 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -187.024121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.024121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.024121 (E_RNA) where: Base-Base interactions energy: -72.635 where: short stacking energy: -60.899 Base-Backbone interact. energy: 0.672 local terms energy: -115.060910 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -239.639124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.639124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.639124 (E_RNA) where: Base-Base interactions energy: -110.363 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.476 local terms energy: -128.800072 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -686.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.553574 (E_RNA) where: Base-Base interactions energy: -464.627 where: short stacking energy: -210.680 Base-Backbone interact. energy: 0.213 local terms energy: -222.139630 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -649.297431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.297431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.297431 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -187.111 Base-Backbone interact. energy: -0.800 local terms energy: -209.786760 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -639.558688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.558688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.558688 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -200.760 Base-Backbone interact. energy: -0.635 local terms energy: -208.526030 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -614.125787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.125787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.125787 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.359 local terms energy: -194.502490 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.100000 Total energy: -606.079138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079138 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.903 local terms energy: -192.399171 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -490.887949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887949 (E_RNA) where: Base-Base interactions energy: -314.781 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.196 local terms energy: -175.910672 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -401.185692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.185692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.185692 (E_RNA) where: Base-Base interactions energy: -238.149 where: short stacking energy: -116.819 Base-Backbone interact. energy: -1.149 local terms energy: -161.888103 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -367.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.466531 (E_RNA) where: Base-Base interactions energy: -205.032 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.418 local terms energy: -162.016438 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -247.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.023067 (E_RNA) where: Base-Base interactions energy: -114.634 where: short stacking energy: -71.611 Base-Backbone interact. energy: -1.254 local terms energy: -131.134880 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -195.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.834108 (E_RNA) where: Base-Base interactions energy: -75.393 where: short stacking energy: -54.802 Base-Backbone interact. energy: 0.571 local terms energy: -121.012037 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -6.835 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -676.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.961474 (E_RNA) where: Base-Base interactions energy: -453.235 where: short stacking energy: -204.072 Base-Backbone interact. energy: -0.571 local terms energy: -223.155117 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 0.950000 Total energy: -655.187543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.187543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.187543 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -195.465 Base-Backbone interact. energy: -0.523 local terms energy: -213.175741 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -619.754956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.754956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.754956 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -194.221 Base-Backbone interact. energy: 1.323 local terms energy: -203.503629 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.050000 Total energy: -593.595880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.595880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595880 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -172.156 Base-Backbone interact. energy: 0.101 local terms energy: -197.307298 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -597.644904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644904 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -169.211 Base-Backbone interact. energy: 0.064 local terms energy: -181.610807 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -512.630065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.630065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.630065 (E_RNA) where: Base-Base interactions energy: -326.735 where: short stacking energy: -162.202 Base-Backbone interact. energy: 2.090 local terms energy: -187.984571 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -375.076132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.076132 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.459 local terms energy: -174.978499 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -362.617513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.617513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.617513 (E_RNA) where: Base-Base interactions energy: -203.887 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.228 local terms energy: -158.502372 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -249.105885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.105885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.105885 (E_RNA) where: Base-Base interactions energy: -133.119 where: short stacking energy: -81.194 Base-Backbone interact. energy: 0.594 local terms energy: -116.580810 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -171.205723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.205723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.205723 (E_RNA) where: Base-Base interactions energy: -59.477 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.572 local terms energy: -111.156655 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -682.451304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.451304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.451304 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -210.336 Base-Backbone interact. energy: -1.313 local terms energy: -209.969478 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 0.950000 Total energy: -665.257086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.257086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.257086 (E_RNA) where: Base-Base interactions energy: -451.965 where: short stacking energy: -197.796 Base-Backbone interact. energy: -1.025 local terms energy: -212.266265 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -628.757700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.757700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.757700 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -193.850 Base-Backbone interact. energy: -0.120 local terms energy: -205.707541 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -610.500107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.500107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500107 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.662 local terms energy: -187.654611 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -579.220148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220148 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.112 local terms energy: -176.635051 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -487.223200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.223200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.223200 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -151.844 Base-Backbone interact. energy: 1.316 local terms energy: -167.934327 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -350.314573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.314573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.314573 (E_RNA) where: Base-Base interactions energy: -201.341 where: short stacking energy: -88.098 Base-Backbone interact. energy: 0.627 local terms energy: -149.601220 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -361.659544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659544 (E_RNA) where: Base-Base interactions energy: -224.121 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.313 local terms energy: -137.225019 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -250.423469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.423469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.423469 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.099 local terms energy: -123.042439 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -6.653 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: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -215.990676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.990676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.990676 (E_RNA) where: Base-Base interactions energy: -94.751 where: short stacking energy: -47.049 Base-Backbone interact. energy: -0.774 local terms energy: -120.465404 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -682.961027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.961027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.961027 (E_RNA) where: Base-Base interactions energy: -474.895 where: short stacking energy: -201.997 Base-Backbone interact. energy: -0.026 local terms energy: -208.040338 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -668.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.517381 (E_RNA) where: Base-Base interactions energy: -454.444 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.269 local terms energy: -213.804453 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -624.605142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.605142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.605142 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -187.775 Base-Backbone interact. energy: -0.073 local terms energy: -211.538262 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -65.070 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: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832036 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.232 local terms energy: -194.153408 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -584.810326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810326 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.627 local terms energy: -191.027762 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -486.971381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.971381 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.307 local terms energy: -173.302811 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -418.803084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.803084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.803084 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -128.669 Base-Backbone interact. energy: 0.145 local terms energy: -160.440939 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -358.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.823950 (E_RNA) where: Base-Base interactions energy: -229.703 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.856 local terms energy: -128.265138 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -252.970209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.970209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.970209 (E_RNA) where: Base-Base interactions energy: -142.047 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.550 local terms energy: -110.373028 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -190.498542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.498542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.498542 (E_RNA) where: Base-Base interactions energy: -91.247 where: short stacking energy: -51.192 Base-Backbone interact. energy: -2.508 local terms energy: -96.743398 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: 3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -663.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.868919 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -198.764 Base-Backbone interact. energy: 0.631 local terms energy: -215.555939 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -660.970606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.970606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.970606 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -194.272 Base-Backbone interact. energy: -0.577 local terms energy: -220.157567 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -613.004615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004615 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -185.657 Base-Backbone interact. energy: -0.383 local terms energy: -199.739671 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.375081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.375081 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.066 local terms energy: -189.527144 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.100000 Total energy: -589.325684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325684 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.480 local terms energy: -191.204083 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -502.414465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.414465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414465 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.450 local terms energy: -185.744802 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.200000 Total energy: -427.383543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.383543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.383543 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -127.764 Base-Backbone interact. energy: 0.492 local terms energy: -163.332890 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -374.394051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.394051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394051 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.189 local terms energy: -151.001950 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -196.455888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.455888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.455888 (E_RNA) where: Base-Base interactions energy: -73.671 where: short stacking energy: -56.086 Base-Backbone interact. energy: 1.076 local terms energy: -123.861213 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -233.009399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.009399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.009399 (E_RNA) where: Base-Base interactions energy: -109.697 where: short stacking energy: -46.233 Base-Backbone interact. energy: -1.829 local terms energy: -121.483879 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -671.705611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.705611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.705611 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -204.786 Base-Backbone interact. energy: -0.933 local terms energy: -218.091550 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -654.137684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.137684 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.795 local terms energy: -208.909190 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -627.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.573229 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -193.155 Base-Backbone interact. energy: -0.122 local terms energy: -208.359545 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.050000 Total energy: -596.705171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.705171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705171 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -175.239 Base-Backbone interact. energy: 2.840 local terms energy: -192.093577 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.100000 Total energy: -590.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916704 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -177.780 Base-Backbone interact. energy: 0.205 local terms energy: -202.356836 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -490.977259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.977259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.977259 (E_RNA) where: Base-Base interactions energy: -306.800 where: short stacking energy: -144.739 Base-Backbone interact. energy: -1.162 local terms energy: -183.014858 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -430.368895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.368895 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -135.430 Base-Backbone interact. energy: 0.464 local terms energy: -163.225556 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -366.813995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.813995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.813995 (E_RNA) where: Base-Base interactions energy: -216.964 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.543 local terms energy: -149.307238 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -186.605352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.605352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.605352 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -55.565 Base-Backbone interact. energy: 0.220 local terms energy: -130.200360 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -234.399582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.399582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399582 (E_RNA) where: Base-Base interactions energy: -107.458 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.097 local terms energy: -126.844980 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -681.400744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.400744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.400744 (E_RNA) where: Base-Base interactions energy: -467.439 where: short stacking energy: -202.934 Base-Backbone interact. energy: -1.537 local terms energy: -212.425308 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 0.950000 Total energy: -658.989211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.989211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.989211 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.165 local terms energy: -220.717131 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -617.510286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.510286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.510286 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -182.992 Base-Backbone interact. energy: -1.046 local terms energy: -204.973179 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.050000 Total energy: -596.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615483 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.839 local terms energy: -199.275682 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.100000 Total energy: -586.111540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.111540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111540 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.394 local terms energy: -200.211788 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -500.659544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.659544 (E_RNA) where: Base-Base interactions energy: -321.708 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.247 local terms energy: -178.705075 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -377.514039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514039 (E_RNA) where: Base-Base interactions energy: -220.834 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.723 local terms energy: -155.957597 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -384.276227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.276227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.276227 (E_RNA) where: Base-Base interactions energy: -229.365 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.566 local terms energy: -154.345057 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -29.220 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -190.049000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.049000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.049000 (E_RNA) where: Base-Base interactions energy: -70.501 where: short stacking energy: -62.072 Base-Backbone interact. energy: 1.514 local terms energy: -121.061782 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -211.294734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.294734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.294734 (E_RNA) where: Base-Base interactions energy: -84.314 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.985 local terms energy: -125.995376 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -679.402953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.402953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.402953 (E_RNA) where: Base-Base interactions energy: -464.631 where: short stacking energy: -204.989 Base-Backbone interact. energy: -0.059 local terms energy: -214.712915 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -647.737507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.737507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.737507 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -192.059 Base-Backbone interact. energy: 0.482 local terms energy: -218.018002 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -614.568629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.568629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.568629 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -191.162 Base-Backbone interact. energy: -1.186 local terms energy: -215.921073 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -599.001130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001130 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -176.621 Base-Backbone interact. energy: 0.031 local terms energy: -192.440919 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -578.154253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.154253 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.325 local terms energy: -205.384070 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -54.111 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -494.203834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.203834 (E_RNA) where: Base-Base interactions energy: -307.701 where: short stacking energy: -145.302 Base-Backbone interact. energy: 0.165 local terms energy: -186.667276 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.200000 Total energy: -382.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.285088 (E_RNA) where: Base-Base interactions energy: -221.054 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.064 local terms energy: -161.166621 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -365.762816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.762816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.762816 (E_RNA) where: Base-Base interactions energy: -229.320 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.810 local terms energy: -135.632555 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -216.915449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.915449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.915449 (E_RNA) where: Base-Base interactions energy: -91.423 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.305 local terms energy: -125.187423 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -165.336606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.336606 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -43.952 Base-Backbone interact. energy: 2.054 local terms energy: -121.126225 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: 5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -674.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.832705 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -203.780 Base-Backbone interact. energy: -0.122 local terms energy: -226.018066 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -666.994174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.994174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.994174 (E_RNA) where: Base-Base interactions energy: -460.564 where: short stacking energy: -211.360 Base-Backbone interact. energy: 0.786 local terms energy: -207.215796 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 1.000000 Total energy: -624.086781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.086781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.086781 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -179.507 Base-Backbone interact. energy: -0.226 local terms energy: -203.872632 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -59.086 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.493955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493955 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.232 local terms energy: -188.639302 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -586.104065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104065 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.830 local terms energy: -197.741490 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -503.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577260 (E_RNA) where: Base-Base interactions energy: -317.838 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.180 local terms energy: -185.558775 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -358.972931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.972931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.972931 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.524 local terms energy: -140.044775 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -363.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.599464 (E_RNA) where: Base-Base interactions energy: -215.769 where: short stacking energy: -119.476 Base-Backbone interact. energy: 1.179 local terms energy: -149.010064 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -21.787 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -185.036121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.036121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.036121 (E_RNA) where: Base-Base interactions energy: -85.387 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.229 local terms energy: -99.419761 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -169.094424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.094424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.094424 (E_RNA) where: Base-Base interactions energy: -59.701 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.480 local terms energy: -108.912797 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: 6.503 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -675.630221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.630221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.630221 (E_RNA) where: Base-Base interactions energy: -463.492 where: short stacking energy: -220.794 Base-Backbone interact. energy: 0.016 local terms energy: -212.154109 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -664.305635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.305635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.305635 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.920 local terms energy: -219.661768 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -616.261724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.261724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.261724 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -187.719 Base-Backbone interact. energy: -0.671 local terms energy: -191.256649 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -621.613777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.613777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.613777 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.266 local terms energy: -189.768660 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.100000 Total energy: -576.344209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344209 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.574 local terms energy: -191.114163 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -499.522593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.522593 (E_RNA) where: Base-Base interactions energy: -321.330 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.771 local terms energy: -177.422066 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -376.152936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.152936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.152936 (E_RNA) where: Base-Base interactions energy: -230.552 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.321 local terms energy: -145.279785 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -27.947 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -348.910816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.910816 (E_RNA) where: Base-Base interactions energy: -209.917 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.418 local terms energy: -138.575669 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -193.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.736264 (E_RNA) where: Base-Base interactions energy: -76.133 where: short stacking energy: -64.394 Base-Backbone interact. energy: 2.189 local terms energy: -119.792042 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: 7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -164.254395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.254395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.254395 (E_RNA) where: Base-Base interactions energy: -61.204 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.409 local terms energy: -102.641116 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -4.370 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -682.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.651315 (E_RNA) where: Base-Base interactions energy: -459.523 where: short stacking energy: -208.078 Base-Backbone interact. energy: -0.893 local terms energy: -222.235539 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 0.950000 Total energy: -661.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.893786 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.251 local terms energy: -211.589312 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -59.403 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -625.336860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.336860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.336860 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -190.275 Base-Backbone interact. energy: -1.355 local terms energy: -196.959194 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -611.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496574 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -188.675 Base-Backbone interact. energy: -0.516 local terms energy: -195.759434 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -521.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500141 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -165.184 Base-Backbone interact. energy: -1.329 local terms energy: -187.620988 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -563.723809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723809 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.356 local terms energy: -190.098521 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -381.376136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.376136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.376136 (E_RNA) where: Base-Base interactions energy: -244.042 where: short stacking energy: -125.733 Base-Backbone interact. energy: -0.748 local terms energy: -136.586591 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -339.262162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.262162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.262162 (E_RNA) where: Base-Base interactions energy: -192.777 where: short stacking energy: -95.846 Base-Backbone interact. energy: 0.285 local terms energy: -146.769692 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -189.007302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.007302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.007302 (E_RNA) where: Base-Base interactions energy: -62.857 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.865 local terms energy: -125.284688 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -164.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.313090 (E_RNA) where: Base-Base interactions energy: -55.043 where: short stacking energy: -52.018 Base-Backbone interact. energy: -0.026 local terms energy: -109.244044 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -1.698 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -673.609351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.609351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.609351 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -211.023 Base-Backbone interact. energy: 0.829 local terms energy: -209.874042 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -660.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.296863 (E_RNA) where: Base-Base interactions energy: -450.628 where: short stacking energy: -183.301 Base-Backbone interact. energy: 2.190 local terms energy: -211.858650 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -624.198818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.198818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.198818 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -175.248 Base-Backbone interact. energy: 0.805 local terms energy: -189.965647 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -611.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651508 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -186.127 Base-Backbone interact. energy: -0.529 local terms energy: -210.159611 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -539.788383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788383 (E_RNA) where: Base-Base interactions energy: -341.700 where: short stacking energy: -167.772 Base-Backbone interact. energy: 2.194 local terms energy: -200.281565 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.759 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -561.125433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125433 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.306 local terms energy: -176.364232 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -378.733615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.733615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.733615 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.183 local terms energy: -141.356729 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -2.225 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -345.902800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.902800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.902800 (E_RNA) where: Base-Base interactions energy: -205.915 where: short stacking energy: -94.252 Base-Backbone interact. energy: 0.724 local terms energy: -140.711632 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -225.561521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.561521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561521 (E_RNA) where: Base-Base interactions energy: -92.587 where: short stacking energy: -58.409 Base-Backbone interact. energy: -0.979 local terms energy: -131.995678 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -179.541993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.541993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.541993 (E_RNA) where: Base-Base interactions energy: -63.358 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.316 local terms energy: -115.868003 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -672.725080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.725080 (E_RNA) where: Base-Base interactions energy: -463.092 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.335 local terms energy: -209.297738 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -661.293823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.293823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.293823 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -204.669 Base-Backbone interact. energy: -0.432 local terms energy: -205.247524 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -621.043136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.043136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.043136 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -180.646 Base-Backbone interact. energy: -0.960 local terms energy: -213.106904 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -608.302438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.302438 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.301 local terms energy: -196.695659 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.100000 Total energy: -558.394986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394986 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -167.640 Base-Backbone interact. energy: -1.560 local terms energy: -189.843304 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -514.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173278 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.720 local terms energy: -192.211211 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -407.673005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.673005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.673005 (E_RNA) where: Base-Base interactions energy: -253.790 where: short stacking energy: -134.433 Base-Backbone interact. energy: 3.074 local terms energy: -156.956814 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -336.357959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.357959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357959 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.422 local terms energy: -144.088661 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -179.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.664836 (E_RNA) where: Base-Base interactions energy: -59.134 where: short stacking energy: -50.801 Base-Backbone interact. energy: 2.027 local terms energy: -122.557495 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -208.022530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.022530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.022530 (E_RNA) where: Base-Base interactions energy: -90.624 where: short stacking energy: -52.998 Base-Backbone interact. energy: 0.700 local terms energy: -118.098399 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -675.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.653541 (E_RNA) where: Base-Base interactions energy: -460.628 where: short stacking energy: -198.398 Base-Backbone interact. energy: -0.567 local terms energy: -214.458144 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -61.315 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -637.068741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.068741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.068741 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -206.951 Base-Backbone interact. energy: -0.384 local terms energy: -210.485943 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.000000 Total energy: -640.891720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.891720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.891720 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -188.092 Base-Backbone interact. energy: -1.435 local terms energy: -201.617999 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -577.775523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775523 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.333 local terms energy: -183.727480 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -558.821666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821666 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.316 local terms energy: -178.611267 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -489.693172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693172 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.835 local terms energy: -160.689555 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -383.863739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.863739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.863739 (E_RNA) where: Base-Base interactions energy: -220.471 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.511 local terms energy: -162.881573 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -353.312279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312279 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.510 local terms energy: -143.459263 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -191.673554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.673554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.673554 (E_RNA) where: Base-Base interactions energy: -80.964 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.449 local terms energy: -110.260267 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -235.884924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.884924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.884924 (E_RNA) where: Base-Base interactions energy: -111.839 where: short stacking energy: -57.871 Base-Backbone interact. energy: -1.945 local terms energy: -122.101467 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -686.556355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.556355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.556355 (E_RNA) where: Base-Base interactions energy: -474.292 where: short stacking energy: -207.227 Base-Backbone interact. energy: -0.866 local terms energy: -211.397882 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 0.950000 Total energy: -634.671756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.671756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.671756 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -193.329 Base-Backbone interact. energy: -1.260 local terms energy: -223.829276 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -639.923452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.923452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.923452 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -191.758 Base-Backbone interact. energy: -1.391 local terms energy: -202.512826 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -598.432498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432498 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -181.682 Base-Backbone interact. energy: -0.291 local terms energy: -189.284899 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -563.952233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.952233 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.707 local terms energy: -177.900687 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -502.722808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.722808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.722808 (E_RNA) where: Base-Base interactions energy: -320.324 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.319 local terms energy: -182.080367 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.200000 Total energy: -399.662455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.662455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.662455 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.139 local terms energy: -169.147970 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -369.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.882568 (E_RNA) where: Base-Base interactions energy: -225.804 where: short stacking energy: -109.530 Base-Backbone interact. energy: 2.417 local terms energy: -146.494771 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -193.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.448433 (E_RNA) where: Base-Base interactions energy: -73.651 where: short stacking energy: -62.321 Base-Backbone interact. energy: 2.698 local terms energy: -122.495545 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -187.550969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.550969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.550969 (E_RNA) where: Base-Base interactions energy: -67.601 where: short stacking energy: -58.548 Base-Backbone interact. energy: -0.590 local terms energy: -119.359737 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 3.194 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -683.168566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.168566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.168566 (E_RNA) where: Base-Base interactions energy: -464.012 where: short stacking energy: -206.609 Base-Backbone interact. energy: -0.488 local terms energy: -218.668720 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -668.751029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.751029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.751029 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -212.350 Base-Backbone interact. energy: -1.459 local terms energy: -220.023922 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.000000 Total energy: -621.953195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.953195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.953195 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.320 local terms energy: -213.689802 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -63.365 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -601.228833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228833 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -184.543 Base-Backbone interact. energy: 0.032 local terms energy: -188.246191 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.100000 Total energy: -590.513003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513003 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -180.823 Base-Backbone interact. energy: 0.087 local terms energy: -181.010388 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -514.133398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133398 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -168.471 Base-Backbone interact. energy: -1.283 local terms energy: -187.835460 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -385.253181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.253181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.253181 (E_RNA) where: Base-Base interactions energy: -225.615 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.489 local terms energy: -159.149974 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -362.750890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750890 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -105.143 Base-Backbone interact. energy: -1.373 local terms energy: -144.663518 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -185.386508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.386508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386508 (E_RNA) where: Base-Base interactions energy: -69.443 where: short stacking energy: -60.818 Base-Backbone interact. energy: -1.077 local terms energy: -114.866225 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -3.343 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -187.001312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.001312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.001312 (E_RNA) where: Base-Base interactions energy: -65.988 where: short stacking energy: -60.090 Base-Backbone interact. energy: 0.108 local terms energy: -121.121463 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -670.082196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.082196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.082196 (E_RNA) where: Base-Base interactions energy: -459.717 where: short stacking energy: -203.690 Base-Backbone interact. energy: 0.426 local terms energy: -210.790374 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 0.950000 Total energy: -661.358766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.358766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.358766 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -195.896 Base-Backbone interact. energy: -0.057 local terms energy: -221.149608 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -65.254 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -624.598346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.598346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598346 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.200 local terms energy: -211.760206 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -607.023680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023680 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -176.746 Base-Backbone interact. energy: 0.191 local terms energy: -206.160742 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -562.151484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151484 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.134 local terms energy: -181.618087 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -510.198806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198806 (E_RNA) where: Base-Base interactions energy: -332.060 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.403 local terms energy: -177.735945 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -365.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.600188 (E_RNA) where: Base-Base interactions energy: -224.879 where: short stacking energy: -111.066 Base-Backbone interact. energy: -1.063 local terms energy: -139.658482 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -374.994209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.994209 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -121.805 Base-Backbone interact. energy: -1.017 local terms energy: -137.900576 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -21.403 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -187.340753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.340753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.340753 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -52.877 Base-Backbone interact. energy: -1.380 local terms energy: -119.809684 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -164.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.704302 (E_RNA) where: Base-Base interactions energy: -48.814 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.538 local terms energy: -115.353169 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -666.648917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.648917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.648917 (E_RNA) where: Base-Base interactions energy: -453.300 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.182 local terms energy: -213.166924 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -667.465848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.465848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.465848 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -199.350 Base-Backbone interact. energy: -0.292 local terms energy: -213.403187 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -59.404 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -620.611917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.611917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.611917 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -182.355 Base-Backbone interact. energy: -0.010 local terms energy: -213.795847 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -605.880027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880027 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.365 local terms energy: -202.889166 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -557.751199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751199 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -171.448 Base-Backbone interact. energy: -1.050 local terms energy: -178.116277 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -500.714796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.714796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714796 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -158.666 Base-Backbone interact. energy: 0.678 local terms energy: -163.401346 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -395.772995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.772995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772995 (E_RNA) where: Base-Base interactions energy: -233.021 where: short stacking energy: -116.295 Base-Backbone interact. energy: -0.245 local terms energy: -162.506682 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -340.588777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.588777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.588777 (E_RNA) where: Base-Base interactions energy: -210.148 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.142 local terms energy: -130.299253 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -198.558463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.558463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.558463 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.481 local terms energy: -99.666064 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -177.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.125407 (E_RNA) where: Base-Base interactions energy: -71.152 where: short stacking energy: -46.799 Base-Backbone interact. energy: -1.133 local terms energy: -104.841166 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -676.835632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.835632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.835632 (E_RNA) where: Base-Base interactions energy: -466.152 where: short stacking energy: -215.491 Base-Backbone interact. energy: -0.024 local terms energy: -210.660123 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -675.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.278780 (E_RNA) where: Base-Base interactions energy: -458.421 where: short stacking energy: -214.580 Base-Backbone interact. energy: -0.725 local terms energy: -216.133129 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -624.132619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.132619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.132619 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -195.379 Base-Backbone interact. energy: -0.217 local terms energy: -199.630151 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.050000 Total energy: -605.649253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649253 (E_RNA) where: Base-Base interactions energy: -400.677 where: short stacking energy: -186.649 Base-Backbone interact. energy: 0.502 local terms energy: -205.473907 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -566.896061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896061 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -150.031 Base-Backbone interact. energy: 2.697 local terms energy: -194.418925 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -518.811494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811494 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -183.636 Base-Backbone interact. energy: -0.134 local terms energy: -173.018705 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -363.764408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.764408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.764408 (E_RNA) where: Base-Base interactions energy: -219.162 where: short stacking energy: -103.240 Base-Backbone interact. energy: 0.041 local terms energy: -144.643131 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -367.280630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280630 (E_RNA) where: Base-Base interactions energy: -215.350 where: short stacking energy: -102.466 Base-Backbone interact. energy: -1.284 local terms energy: -150.647048 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -192.260191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.260191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.260191 (E_RNA) where: Base-Base interactions energy: -80.836 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.014 local terms energy: -111.410410 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -181.690652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.690652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.690652 (E_RNA) where: Base-Base interactions energy: -64.504 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.820 local terms energy: -116.367214 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: 3.260 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -685.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241214 (E_RNA) where: Base-Base interactions energy: -462.635 where: short stacking energy: -218.384 Base-Backbone interact. energy: -0.940 local terms energy: -221.666255 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -66.004 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -671.121403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.121403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.121403 (E_RNA) where: Base-Base interactions energy: -461.422 where: short stacking energy: -212.400 Base-Backbone interact. energy: -0.661 local terms energy: -209.038517 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -636.954235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.954235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954235 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -188.808 Base-Backbone interact. energy: 0.895 local terms energy: -209.152034 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -582.268237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268237 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -155.421 Base-Backbone interact. energy: 1.385 local terms energy: -200.978899 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -50.963 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -602.812180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.812180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812180 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -184.159 Base-Backbone interact. energy: -1.276 local terms energy: -185.831518 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -511.670373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670373 (E_RNA) where: Base-Base interactions energy: -318.018 where: short stacking energy: -162.289 Base-Backbone interact. energy: 0.821 local terms energy: -194.473901 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -417.419337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.419337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.419337 (E_RNA) where: Base-Base interactions energy: -258.536 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.483 local terms energy: -158.399534 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -355.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595902 (E_RNA) where: Base-Base interactions energy: -210.349 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.314 local terms energy: -144.932485 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -203.226424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.226424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.226424 (E_RNA) where: Base-Base interactions energy: -82.024 where: short stacking energy: -74.389 Base-Backbone interact. energy: -0.761 local terms energy: -120.441816 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -177.400728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.400728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.400728 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.943 local terms energy: -107.706699 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -667.018171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.018171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.018171 (E_RNA) where: Base-Base interactions energy: -449.905 where: short stacking energy: -204.477 Base-Backbone interact. energy: -0.234 local terms energy: -216.878989 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 0.950000 Total energy: -677.511015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.511015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.511015 (E_RNA) where: Base-Base interactions energy: -462.864 where: short stacking energy: -221.892 Base-Backbone interact. energy: -0.060 local terms energy: -214.587624 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -619.873655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.873655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.873655 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -190.417 Base-Backbone interact. energy: -0.123 local terms energy: -194.798541 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.050000 Total energy: -588.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268119 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.755 local terms energy: -175.180051 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -595.068332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068332 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.171 local terms energy: -183.175972 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -511.692595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.692595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.692595 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.498 local terms energy: -182.918559 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -43.905 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -451.110975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110975 (E_RNA) where: Base-Base interactions energy: -287.392 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.674 local terms energy: -163.044709 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -379.561733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.561733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.561733 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -115.143 Base-Backbone interact. energy: 1.183 local terms energy: -155.963909 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -29.489 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -194.618341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.618341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.618341 (E_RNA) where: Base-Base interactions energy: -79.505 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.231 local terms energy: -114.882631 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: 4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -171.978176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.978176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.978176 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -51.172 Base-Backbone interact. energy: -1.324 local terms energy: -112.760534 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -683.490384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.490384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.490384 (E_RNA) where: Base-Base interactions energy: -455.476 where: short stacking energy: -206.294 Base-Backbone interact. energy: -1.219 local terms energy: -226.795677 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -670.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.871417 (E_RNA) where: Base-Base interactions energy: -454.516 where: short stacking energy: -214.058 Base-Backbone interact. energy: -0.819 local terms energy: -215.536326 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -628.704815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.704815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.704815 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -182.292 Base-Backbone interact. energy: -0.521 local terms energy: -198.051271 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -604.600254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.600254 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -182.797 Base-Backbone interact. energy: -0.191 local terms energy: -203.564430 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.243877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243877 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.191 local terms energy: -203.740136 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -509.924172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.924172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.924172 (E_RNA) where: Base-Base interactions energy: -325.123 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.928 local terms energy: -183.873275 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -463.468108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.468108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.468108 (E_RNA) where: Base-Base interactions energy: -303.483 where: short stacking energy: -129.294 Base-Backbone interact. energy: -1.126 local terms energy: -158.859751 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -368.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.366949 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -113.476 Base-Backbone interact. energy: -1.315 local terms energy: -143.001674 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -199.075573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.075573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.075573 (E_RNA) where: Base-Base interactions energy: -88.050 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.355 local terms energy: -110.670832 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 0.470 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -166.548399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.548399 (E_RNA) where: Base-Base interactions energy: -50.099 where: short stacking energy: -48.480 Base-Backbone interact. energy: 0.271 local terms energy: -116.720559 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: 4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -675.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.417897 (E_RNA) where: Base-Base interactions energy: -453.562 where: short stacking energy: -193.270 Base-Backbone interact. energy: -1.079 local terms energy: -220.776714 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -662.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.498143 (E_RNA) where: Base-Base interactions energy: -454.707 where: short stacking energy: -209.655 Base-Backbone interact. energy: -1.524 local terms energy: -206.267045 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -620.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.847021 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -193.412 Base-Backbone interact. energy: -0.178 local terms energy: -199.462437 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -595.322752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.322752 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.339 local terms energy: -183.410267 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -577.737714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737714 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.711 local terms energy: -190.820099 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -510.110313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.110313 (E_RNA) where: Base-Base interactions energy: -317.872 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.273 local terms energy: -191.964803 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -44.799 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -460.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.201395 (E_RNA) where: Base-Base interactions energy: -296.112 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.402 local terms energy: -163.687680 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -357.364207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.364207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.364207 (E_RNA) where: Base-Base interactions energy: -215.898 where: short stacking energy: -102.012 Base-Backbone interact. energy: 1.124 local terms energy: -142.589538 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -220.900519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.900519 (E_RNA) where: Base-Base interactions energy: -83.396 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.723 local terms energy: -136.781735 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -184.647304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.647304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.647304 (E_RNA) where: Base-Base interactions energy: -75.373 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.299 local terms energy: -108.975674 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -681.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.690365 (E_RNA) where: Base-Base interactions energy: -471.829 where: short stacking energy: -213.403 Base-Backbone interact. energy: -0.590 local terms energy: -209.271658 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -660.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.474517 (E_RNA) where: Base-Base interactions energy: -449.871 where: short stacking energy: -210.220 Base-Backbone interact. energy: -0.272 local terms energy: -210.331371 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -628.254272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.254272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.254272 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.808 local terms energy: -218.990988 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -599.734062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734062 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.086 local terms energy: -208.126561 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -589.170373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170373 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.306 local terms energy: -185.915880 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -49.897 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -484.859920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.859920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859920 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -144.704 Base-Backbone interact. energy: -2.106 local terms energy: -178.093437 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.200000 Total energy: -461.014445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.014445 (E_RNA) where: Base-Base interactions energy: -279.362 where: short stacking energy: -137.046 Base-Backbone interact. energy: -1.239 local terms energy: -180.413385 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -393.582484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582484 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.637 local terms energy: -169.137999 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -181.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892665 (E_RNA) where: Base-Base interactions energy: -67.006 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.184 local terms energy: -114.703112 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: 3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -188.311175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.311175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311175 (E_RNA) where: Base-Base interactions energy: -75.655 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.398 local terms energy: -112.258030 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -668.862396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.862396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.862396 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -204.491 Base-Backbone interact. energy: -0.752 local terms energy: -214.289330 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 0.950000 Total energy: -669.066608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.066608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.066608 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -205.642 Base-Backbone interact. energy: -0.019 local terms energy: -218.541270 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -611.309960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.309960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309960 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.110 local terms energy: -199.953546 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.050000 Total energy: -585.026302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026302 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.739 local terms energy: -182.375825 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -561.066784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066784 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.192 local terms energy: -183.875357 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -506.207165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207165 (E_RNA) where: Base-Base interactions energy: -324.717 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.858 local terms energy: -180.632284 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -444.366637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.366637 (E_RNA) where: Base-Base interactions energy: -303.346 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.447 local terms energy: -140.573067 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -374.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846874 (E_RNA) where: Base-Base interactions energy: -240.069 where: short stacking energy: -116.067 Base-Backbone interact. energy: 0.543 local terms energy: -135.320791 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -224.367028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.367028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.367028 (E_RNA) where: Base-Base interactions energy: -106.134 where: short stacking energy: -55.686 Base-Backbone interact. energy: -1.691 local terms energy: -116.541924 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -168.993826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.993826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.993826 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -51.877 Base-Backbone interact. energy: -0.236 local terms energy: -109.780542 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -679.428890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.428890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.428890 (E_RNA) where: Base-Base interactions energy: -456.261 where: short stacking energy: -211.280 Base-Backbone interact. energy: -0.272 local terms energy: -222.895233 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 0.950000 Total energy: -654.641805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.641805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.641805 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -207.978 Base-Backbone interact. energy: -1.365 local terms energy: -208.806394 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -611.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775077 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -181.906 Base-Backbone interact. energy: -0.177 local terms energy: -200.372788 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -55.765 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.817690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817690 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -179.817 Base-Backbone interact. energy: -0.503 local terms energy: -199.961787 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -565.672182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.672182 (E_RNA) where: Base-Base interactions energy: -378.436 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.192 local terms energy: -187.043548 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.150000 Total energy: -486.032483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.032483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.032483 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -146.226 Base-Backbone interact. energy: 1.418 local terms energy: -177.452712 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -492.902343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.902343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902343 (E_RNA) where: Base-Base interactions energy: -320.824 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.229 local terms energy: -171.849982 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -358.713574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.713574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.713574 (E_RNA) where: Base-Base interactions energy: -216.784 where: short stacking energy: -104.795 Base-Backbone interact. energy: 0.618 local terms energy: -142.547847 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -204.559574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.559574 (E_RNA) where: Base-Base interactions energy: -92.341 where: short stacking energy: -51.657 Base-Backbone interact. energy: -0.291 local terms energy: -111.927398 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -192.549981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.549981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.549981 (E_RNA) where: Base-Base interactions energy: -93.948 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.399 local terms energy: -98.202215 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -663.022179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.022179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.022179 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -206.097 Base-Backbone interact. energy: -0.639 local terms energy: -218.430966 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -658.289913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.289913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.289913 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -198.034 Base-Backbone interact. energy: -0.391 local terms energy: -210.541042 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -617.431064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.431064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.431064 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -187.129 Base-Backbone interact. energy: 0.582 local terms energy: -204.295156 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.310054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310054 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.268 local terms energy: -181.589666 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -573.504275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504275 (E_RNA) where: Base-Base interactions energy: -381.458 where: short stacking energy: -167.242 Base-Backbone interact. energy: -1.737 local terms energy: -190.308956 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -497.886969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.886969 (E_RNA) where: Base-Base interactions energy: -322.335 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.500 local terms energy: -175.051626 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -39.927 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -482.960782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.960782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.960782 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -142.275 Base-Backbone interact. energy: -1.636 local terms energy: -175.152293 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -374.734022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734022 (E_RNA) where: Base-Base interactions energy: -214.839 where: short stacking energy: -110.998 Base-Backbone interact. energy: 0.298 local terms energy: -160.193657 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -188.245574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.245574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.245574 (E_RNA) where: Base-Base interactions energy: -94.630 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.087 local terms energy: -93.528919 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: 2.315 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -175.348702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.348702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.348702 (E_RNA) where: Base-Base interactions energy: -70.091 where: short stacking energy: -49.885 Base-Backbone interact. energy: -0.370 local terms energy: -104.887505 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -668.597830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.597830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.597830 (E_RNA) where: Base-Base interactions energy: -450.702 where: short stacking energy: -197.452 Base-Backbone interact. energy: -0.033 local terms energy: -217.862268 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -679.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.722282 (E_RNA) where: Base-Base interactions energy: -459.747 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.105 local terms energy: -219.870756 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 1.000000 Total energy: -638.891632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.891632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.891632 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -200.770 Base-Backbone interact. energy: -0.505 local terms energy: -211.264886 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.605697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605697 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.439 local terms energy: -196.028046 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 1.100000 Total energy: -580.897479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897479 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -180.253 Base-Backbone interact. energy: -0.024 local terms energy: -195.745723 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -51.297 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -488.562257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.562257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.562257 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.311 local terms energy: -162.122797 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -467.396128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.396128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.396128 (E_RNA) where: Base-Base interactions energy: -298.962 where: short stacking energy: -135.294 Base-Backbone interact. energy: 2.608 local terms energy: -171.041449 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -378.893339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.893339 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -104.356 Base-Backbone interact. energy: -1.270 local terms energy: -139.702488 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -199.309099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.309099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.309099 (E_RNA) where: Base-Base interactions energy: -75.600 where: short stacking energy: -69.659 Base-Backbone interact. energy: -0.348 local terms energy: -123.361244 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -181.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.305402 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.501 local terms energy: -114.622710 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -670.798618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.798618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.798618 (E_RNA) where: Base-Base interactions energy: -451.779 where: short stacking energy: -199.979 Base-Backbone interact. energy: 0.001 local terms energy: -219.020242 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -654.112681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.112681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.112681 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -194.611 Base-Backbone interact. energy: -0.371 local terms energy: -219.434277 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -586.559088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.559088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559088 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.840 local terms energy: -197.733471 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -617.143378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.143378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143378 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -193.802 Base-Backbone interact. energy: -0.105 local terms energy: -194.103725 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -507.505908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.505908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.505908 (E_RNA) where: Base-Base interactions energy: -345.653 where: short stacking energy: -170.512 Base-Backbone interact. energy: 0.509 local terms energy: -162.361711 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -552.052044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052044 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.063 local terms energy: -173.411499 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.200000 Total energy: -438.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530017 (E_RNA) where: Base-Base interactions energy: -274.877 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.981 local terms energy: -162.672344 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -27.159 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -359.641563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641563 (E_RNA) where: Base-Base interactions energy: -210.596 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.668 local terms energy: -148.377437 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -248.948611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.948611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.948611 (E_RNA) where: Base-Base interactions energy: -114.445 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.506 local terms energy: -133.997592 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -201.419264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.419264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.419264 (E_RNA) where: Base-Base interactions energy: -109.332 where: short stacking energy: -56.243 Base-Backbone interact. energy: 3.092 local terms energy: -95.179898 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: 3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -664.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.644654 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -183.074 Base-Backbone interact. energy: -0.678 local terms energy: -211.845729 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -659.438532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.438532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.438532 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -206.997 Base-Backbone interact. energy: -0.511 local terms energy: -203.752277 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -60.194 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -598.771500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771500 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.333 local terms energy: -201.635560 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -607.140335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140335 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -183.403 Base-Backbone interact. energy: -0.019 local terms energy: -216.115268 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -511.548561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548561 (E_RNA) where: Base-Base interactions energy: -331.339 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.651 local terms energy: -179.557768 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -42.254 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -563.550627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550627 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.753 local terms energy: -177.387763 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -461.966820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966820 (E_RNA) where: Base-Base interactions energy: -307.557 where: short stacking energy: -134.693 Base-Backbone interact. energy: -1.504 local terms energy: -152.905393 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -369.531835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.531835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.531835 (E_RNA) where: Base-Base interactions energy: -221.879 where: short stacking energy: -101.508 Base-Backbone interact. energy: 0.677 local terms energy: -148.329685 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -273.790231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.790231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.790231 (E_RNA) where: Base-Base interactions energy: -147.334 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.604 local terms energy: -125.852511 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -11.404 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: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -211.875267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.875267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.875267 (E_RNA) where: Base-Base interactions energy: -91.919 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.208 local terms energy: -119.748044 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -685.431439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.431439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.431439 (E_RNA) where: Base-Base interactions energy: -457.047 where: short stacking energy: -209.465 Base-Backbone interact. energy: -0.622 local terms energy: -227.761950 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -652.519651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.519651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.519651 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -195.268 Base-Backbone interact. energy: -0.616 local terms energy: -211.897862 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -59.284 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -628.714528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.714528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.714528 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.091 local terms energy: -213.507870 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.050000 Total energy: -600.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214705 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -171.918 Base-Backbone interact. energy: -1.104 local terms energy: -188.353787 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -53.822 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -543.163844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163844 (E_RNA) where: Base-Base interactions energy: -359.266 where: short stacking energy: -150.215 Base-Backbone interact. energy: 2.969 local terms energy: -186.866439 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -504.982672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982672 (E_RNA) where: Base-Base interactions energy: -316.696 where: short stacking energy: -144.068 Base-Backbone interact. energy: 0.005 local terms energy: -188.291134 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.200000 Total energy: -490.174910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.174910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174910 (E_RNA) where: Base-Base interactions energy: -310.724 where: short stacking energy: -147.249 Base-Backbone interact. energy: 1.305 local terms energy: -180.755960 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -391.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903964 (E_RNA) where: Base-Base interactions energy: -227.610 where: short stacking energy: -118.461 Base-Backbone interact. energy: -1.380 local terms energy: -162.914208 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -25.752 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -250.458785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.458785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.458785 (E_RNA) where: Base-Base interactions energy: -117.329 where: short stacking energy: -65.730 Base-Backbone interact. energy: -1.056 local terms energy: -132.073302 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -223.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.365690 (E_RNA) where: Base-Base interactions energy: -102.569 where: short stacking energy: -52.352 Base-Backbone interact. energy: -1.037 local terms energy: -119.760081 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: 5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -672.798987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.798987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.798987 (E_RNA) where: Base-Base interactions energy: -460.897 where: short stacking energy: -209.743 Base-Backbone interact. energy: 0.081 local terms energy: -211.982568 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -655.493197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.493197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.493197 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -197.508 Base-Backbone interact. energy: -0.102 local terms energy: -214.937578 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -640.186814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.186814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.186814 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -201.198 Base-Backbone interact. energy: -1.620 local terms energy: -206.446784 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.050000 Total energy: -594.658637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658637 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -189.748 Base-Backbone interact. energy: -1.906 local terms energy: -181.323491 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -595.770636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770636 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -177.104 Base-Backbone interact. energy: -1.892 local terms energy: -201.182281 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -519.795436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.795436 (E_RNA) where: Base-Base interactions energy: -339.245 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.427 local terms energy: -180.123294 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.614 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -465.232641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.232641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.232641 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.531 local terms energy: -169.526135 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -367.630932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.630932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.630932 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.509 local terms energy: -151.881382 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -271.894515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.894515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.894515 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -85.353 Base-Backbone interact. energy: -2.367 local terms energy: -127.269896 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -232.722068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.722068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.722068 (E_RNA) where: Base-Base interactions energy: -114.173 where: short stacking energy: -60.347 Base-Backbone interact. energy: -1.759 local terms energy: -116.790034 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -685.039124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.039124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.039124 (E_RNA) where: Base-Base interactions energy: -459.900 where: short stacking energy: -215.582 Base-Backbone interact. energy: -1.079 local terms energy: -224.059418 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -643.212967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.212967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.212967 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -196.619 Base-Backbone interact. energy: -1.362 local terms energy: -207.306859 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.000000 Total energy: -642.515692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.515692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.515692 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -197.094 Base-Backbone interact. energy: -0.814 local terms energy: -206.184032 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -59.701 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: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -610.643803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643803 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -183.627 Base-Backbone interact. energy: -0.627 local terms energy: -195.783475 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -580.462124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462124 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.062 local terms energy: -198.379371 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -492.108620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.108620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108620 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.232 local terms energy: -177.318597 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -476.713803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.713803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713803 (E_RNA) where: Base-Base interactions energy: -312.328 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.539 local terms energy: -163.847120 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -388.182949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182949 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -118.408 Base-Backbone interact. energy: 0.576 local terms energy: -152.534058 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -277.909028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.909028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.909028 (E_RNA) where: Base-Base interactions energy: -145.626 where: short stacking energy: -76.542 Base-Backbone interact. energy: -1.100 local terms energy: -131.183077 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -216.663412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.663412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.663412 (E_RNA) where: Base-Base interactions energy: -107.891 where: short stacking energy: -75.225 Base-Backbone interact. energy: -2.387 local terms energy: -106.384932 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -5.357 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -679.199817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.199817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.199817 (E_RNA) where: Base-Base interactions energy: -463.173 where: short stacking energy: -206.474 Base-Backbone interact. energy: 0.702 local terms energy: -216.728747 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 0.950000 Total energy: -649.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.928031 (E_RNA) where: Base-Base interactions energy: -444.614 where: short stacking energy: -202.772 Base-Backbone interact. energy: -1.016 local terms energy: -204.297583 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -57.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -629.514586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.514586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.514586 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -194.318 Base-Backbone interact. energy: -1.903 local terms energy: -203.343785 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -603.348084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348084 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -183.916 Base-Backbone interact. energy: -0.010 local terms energy: -201.880289 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -605.286008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286008 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.164 local terms energy: -185.463666 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.150000 Total energy: -489.430165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430165 (E_RNA) where: Base-Base interactions energy: -315.317 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.984 local terms energy: -173.129249 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -494.286042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.286042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.286042 (E_RNA) where: Base-Base interactions energy: -331.444 where: short stacking energy: -158.531 Base-Backbone interact. energy: 2.979 local terms energy: -165.821136 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -379.856346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.856346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.856346 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.085 local terms energy: -157.805465 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -241.726858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726858 (E_RNA) where: Base-Base interactions energy: -121.929 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.317 local terms energy: -119.481293 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -171.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.745103 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -45.574 Base-Backbone interact. energy: 0.354 local terms energy: -113.965302 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: 5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -674.004530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.004530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.004530 (E_RNA) where: Base-Base interactions energy: -464.521 where: short stacking energy: -206.802 Base-Backbone interact. energy: -0.102 local terms energy: -209.381433 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -650.690058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.690058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.690058 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -197.977 Base-Backbone interact. energy: -0.819 local terms energy: -219.420448 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.000000 Total energy: -616.682836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.682836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.682836 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -188.314 Base-Backbone interact. energy: -0.225 local terms energy: -205.748209 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -598.593638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593638 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -175.730 Base-Backbone interact. energy: -0.116 local terms energy: -195.927429 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -604.812753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812753 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.461 local terms energy: -189.712727 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -49.467 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -473.289423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.289423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289423 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.998 local terms energy: -159.026103 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -489.626932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626932 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -150.238 Base-Backbone interact. energy: 1.166 local terms energy: -173.239778 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -397.795649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.795649 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.935 local terms energy: -153.287749 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -243.630688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.630688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.630688 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.535 local terms energy: -123.933668 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -172.947418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.947418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.947418 (E_RNA) where: Base-Base interactions energy: -53.761 where: short stacking energy: -48.054 Base-Backbone interact. energy: -0.732 local terms energy: -118.453658 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -685.241105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.241105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241105 (E_RNA) where: Base-Base interactions energy: -463.339 where: short stacking energy: -206.945 Base-Backbone interact. energy: -0.205 local terms energy: -221.697674 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -648.569443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.569443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.569443 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -196.894 Base-Backbone interact. energy: -0.729 local terms energy: -203.708911 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -622.842302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.842302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.842302 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -189.441 Base-Backbone interact. energy: 0.292 local terms energy: -202.606058 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -600.348962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348962 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -172.635 Base-Backbone interact. energy: 0.670 local terms energy: -204.100532 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -601.525181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525181 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.110 local terms energy: -197.501497 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.404 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -494.188775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.188775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.188775 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -144.944 Base-Backbone interact. energy: -1.943 local terms energy: -161.405506 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -32.752 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -483.274177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.274177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274177 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.572 local terms energy: -177.808306 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -364.368119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.368119 (E_RNA) where: Base-Base interactions energy: -220.617 where: short stacking energy: -107.597 Base-Backbone interact. energy: -1.037 local terms energy: -142.713893 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -16.574 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -250.276865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.276865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.276865 (E_RNA) where: Base-Base interactions energy: -121.224 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.672 local terms energy: -128.380607 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -3.718 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -184.772811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.772811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.772811 (E_RNA) where: Base-Base interactions energy: -85.057 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.097 local terms energy: -99.619583 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -675.758475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.758475 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.476 local terms energy: -214.508094 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 0.950000 Total energy: -665.040654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.040654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.040654 (E_RNA) where: Base-Base interactions energy: -451.943 where: short stacking energy: -204.784 Base-Backbone interact. energy: 0.071 local terms energy: -213.169329 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -618.454790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.454790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.454790 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -194.232 Base-Backbone interact. energy: -0.011 local terms energy: -190.450083 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -606.696666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696666 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -174.082 Base-Backbone interact. energy: -1.196 local terms energy: -200.336471 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -597.019725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019725 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.200 local terms energy: -190.606488 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.150000 Total energy: -496.803469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.803469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.803469 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.362 local terms energy: -170.080947 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -454.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.643756 (E_RNA) where: Base-Base interactions energy: -292.222 where: short stacking energy: -142.829 Base-Backbone interact. energy: 0.008 local terms energy: -162.429711 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -356.804773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.804773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.804773 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -104.103 Base-Backbone interact. energy: 0.212 local terms energy: -145.705226 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -22.576 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -237.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.109828 (E_RNA) where: Base-Base interactions energy: -126.996 where: short stacking energy: -67.003 Base-Backbone interact. energy: 0.026 local terms energy: -110.139406 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -172.560604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.560604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.560604 (E_RNA) where: Base-Base interactions energy: -67.582 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.600 local terms energy: -104.378746 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 0.003 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -665.616696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.616696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.616696 (E_RNA) where: Base-Base interactions energy: -452.633 where: short stacking energy: -199.940 Base-Backbone interact. energy: -0.484 local terms energy: -212.499716 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -630.312195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.312195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.312195 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.670 local terms energy: -211.174541 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -656.380128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.380128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.380128 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -197.840 Base-Backbone interact. energy: -0.077 local terms energy: -212.292613 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -602.462744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462744 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.018 local terms energy: -195.498243 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.100000 Total energy: -578.064729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064729 (E_RNA) where: Base-Base interactions energy: -390.794 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.680 local terms energy: -186.590896 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -513.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542104 (E_RNA) where: Base-Base interactions energy: -326.696 where: short stacking energy: -152.035 Base-Backbone interact. energy: -1.196 local terms energy: -185.650546 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -468.655299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.655299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655299 (E_RNA) where: Base-Base interactions energy: -290.123 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.347 local terms energy: -178.185445 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -38.625 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -356.090635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.090635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.090635 (E_RNA) where: Base-Base interactions energy: -208.936 where: short stacking energy: -106.133 Base-Backbone interact. energy: -0.645 local terms energy: -146.510066 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -188.310910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.310910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.310910 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -60.645 Base-Backbone interact. energy: -0.847 local terms energy: -115.878441 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -184.754802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.754802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.754802 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -58.689 Base-Backbone interact. energy: -0.458 local terms energy: -121.187114 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -663.509676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.509676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.509676 (E_RNA) where: Base-Base interactions energy: -454.678 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.318 local terms energy: -208.514013 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -55.004 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -655.251203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.251203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.251203 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -197.353 Base-Backbone interact. energy: -0.056 local terms energy: -210.357690 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -642.277889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.277889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.277889 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -195.109 Base-Backbone interact. energy: -0.911 local terms energy: -202.736150 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -630.000490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.000490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.000490 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -187.353 Base-Backbone interact. energy: 0.323 local terms energy: -200.192474 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.100000 Total energy: -563.062371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062371 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -165.417 Base-Backbone interact. energy: 0.738 local terms energy: -177.966170 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -46.744 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -480.563459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.563459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563459 (E_RNA) where: Base-Base interactions energy: -311.746 where: short stacking energy: -148.742 Base-Backbone interact. energy: 2.059 local terms energy: -170.876554 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -521.763780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.763780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.763780 (E_RNA) where: Base-Base interactions energy: -336.487 where: short stacking energy: -171.821 Base-Backbone interact. energy: -1.486 local terms energy: -183.790650 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -355.439616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439616 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.400 local terms energy: -135.033411 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -217.094885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.094885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094885 (E_RNA) where: Base-Base interactions energy: -96.613 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.434 local terms energy: -120.048188 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -171.309398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.309398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.309398 (E_RNA) where: Base-Base interactions energy: -49.634 where: short stacking energy: -49.565 Base-Backbone interact. energy: 0.177 local terms energy: -121.852596 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -669.284370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.284370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.284370 (E_RNA) where: Base-Base interactions energy: -456.045 where: short stacking energy: -203.616 Base-Backbone interact. energy: -0.439 local terms energy: -212.800371 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -634.862996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.862996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.862996 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -197.473 Base-Backbone interact. energy: -0.371 local terms energy: -204.262979 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -625.657808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.657808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.657808 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.105 local terms energy: -204.866344 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.050000 Total energy: -612.434774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.434774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434774 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.154 local terms energy: -195.734478 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -56.404 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.080263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080263 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.274 local terms energy: -184.413560 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.150000 Total energy: -470.276904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.276904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.276904 (E_RNA) where: Base-Base interactions energy: -297.286 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.256 local terms energy: -172.735254 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -477.861459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.861459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.861459 (E_RNA) where: Base-Base interactions energy: -306.815 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.230 local terms energy: -170.815819 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -37.574 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -370.473295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.473295 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.078 local terms energy: -159.868888 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -236.710447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.710447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.710447 (E_RNA) where: Base-Base interactions energy: -110.889 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.357 local terms energy: -125.464453 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -189.881555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.881555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.881555 (E_RNA) where: Base-Base interactions energy: -90.846 where: short stacking energy: -75.773 Base-Backbone interact. energy: 2.671 local terms energy: -101.706860 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -658.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.705390 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -185.188 Base-Backbone interact. energy: -0.124 local terms energy: -212.304928 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -638.284807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.284807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.284807 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -194.615 Base-Backbone interact. energy: -0.329 local terms energy: -201.861151 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.000000 Total energy: -653.495151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.495151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.495151 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -194.386 Base-Backbone interact. energy: -0.412 local terms energy: -212.022916 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -601.122460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122460 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -175.835 Base-Backbone interact. energy: 1.519 local terms energy: -193.791267 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -595.016079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.016079 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -180.187 Base-Backbone interact. energy: 0.484 local terms energy: -184.219912 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -447.088300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.088300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.088300 (E_RNA) where: Base-Base interactions energy: -282.738 where: short stacking energy: -112.405 Base-Backbone interact. energy: 1.816 local terms energy: -166.165938 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -474.185015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.185015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.185015 (E_RNA) where: Base-Base interactions energy: -309.217 where: short stacking energy: -139.716 Base-Backbone interact. energy: 2.361 local terms energy: -167.329152 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -367.343021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.343021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.343021 (E_RNA) where: Base-Base interactions energy: -217.102 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.302 local terms energy: -149.939127 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -222.988354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.988354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.988354 (E_RNA) where: Base-Base interactions energy: -134.220 where: short stacking energy: -52.540 Base-Backbone interact. energy: -1.096 local terms energy: -87.673081 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -168.997801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.997801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.997801 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.200 local terms energy: -105.903060 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: 5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -652.550273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.550273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.550273 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.740 local terms energy: -218.829171 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 0.950000 Total energy: -654.855674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.855674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.855674 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -194.417 Base-Backbone interact. energy: -0.067 local terms energy: -220.735273 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -632.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.879830 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -181.974 Base-Backbone interact. energy: -0.562 local terms energy: -193.588630 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.208211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208211 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -187.177 Base-Backbone interact. energy: -0.553 local terms energy: -185.653724 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -598.418175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418175 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.493 local terms energy: -196.319788 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -476.507144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.507144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507144 (E_RNA) where: Base-Base interactions energy: -306.544 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.348 local terms energy: -169.615291 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -473.012307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.012307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.012307 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -138.458 Base-Backbone interact. energy: 0.427 local terms energy: -167.225676 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -352.860269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860269 (E_RNA) where: Base-Base interactions energy: -211.588 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.244 local terms energy: -141.027902 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -210.293836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.293836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.293836 (E_RNA) where: Base-Base interactions energy: -90.454 where: short stacking energy: -49.567 Base-Backbone interact. energy: 0.251 local terms energy: -120.090371 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -169.453366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.453366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.453366 (E_RNA) where: Base-Base interactions energy: -54.141 where: short stacking energy: -42.626 Base-Backbone interact. energy: 0.192 local terms energy: -115.504489 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -657.732867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.732867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.732867 (E_RNA) where: Base-Base interactions energy: -450.406 where: short stacking energy: -186.064 Base-Backbone interact. energy: 0.286 local terms energy: -207.613008 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -643.091595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.091595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.091595 (E_RNA) where: Base-Base interactions energy: -456.915 where: short stacking energy: -191.166 Base-Backbone interact. energy: -0.100 local terms energy: -186.076438 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.000000 Total energy: -621.376311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.376311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.376311 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -193.186 Base-Backbone interact. energy: -0.466 local terms energy: -188.798662 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -594.088204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088204 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -187.717 Base-Backbone interact. energy: -0.141 local terms energy: -192.908729 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.100000 Total energy: -598.615637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615637 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -182.097 Base-Backbone interact. energy: 0.988 local terms energy: -189.409565 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.150000 Total energy: -486.341225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.341225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341225 (E_RNA) where: Base-Base interactions energy: -316.399 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.776 local terms energy: -169.166038 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -467.704213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.704213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.704213 (E_RNA) where: Base-Base interactions energy: -300.272 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.287 local terms energy: -167.145185 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -361.445577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.445577 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -107.381 Base-Backbone interact. energy: 0.112 local terms energy: -146.285468 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -188.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.943372 (E_RNA) where: Base-Base interactions energy: -68.520 where: short stacking energy: -58.939 Base-Backbone interact. energy: -1.076 local terms energy: -119.347244 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -184.228851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.228851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.228851 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -59.463 Base-Backbone interact. energy: -0.329 local terms energy: -120.596373 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -673.672396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.672396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.672396 (E_RNA) where: Base-Base interactions energy: -457.954 where: short stacking energy: -195.400 Base-Backbone interact. energy: -1.837 local terms energy: -213.882279 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -660.294526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.294526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.294526 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -199.211 Base-Backbone interact. energy: -0.492 local terms energy: -219.857570 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -627.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.144421 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -166.222 Base-Backbone interact. energy: -2.162 local terms energy: -191.585010 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.050000 Total energy: -595.756282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.756282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756282 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.310 local terms energy: -209.599065 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.100000 Total energy: -581.635564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635564 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -180.732 Base-Backbone interact. energy: -0.230 local terms energy: -185.162446 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -497.216939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.216939 (E_RNA) where: Base-Base interactions energy: -325.360 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.754 local terms energy: -171.102679 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -488.684599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.684599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684599 (E_RNA) where: Base-Base interactions energy: -322.966 where: short stacking energy: -142.831 Base-Backbone interact. energy: -1.640 local terms energy: -164.078877 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -350.974041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.974041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.974041 (E_RNA) where: Base-Base interactions energy: -208.480 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.689 local terms energy: -141.805379 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -243.588965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.588965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.588965 (E_RNA) where: Base-Base interactions energy: -104.740 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.667 local terms energy: -138.181612 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -170.392135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.392135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.392135 (E_RNA) where: Base-Base interactions energy: -49.232 where: short stacking energy: -39.546 Base-Backbone interact. energy: 0.936 local terms energy: -122.095944 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: 0.489 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -668.781533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.781533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.781533 (E_RNA) where: Base-Base interactions energy: -452.114 where: short stacking energy: -205.977 Base-Backbone interact. energy: 1.406 local terms energy: -218.074046 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 0.950000 Total energy: -639.533253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.533253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.533253 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -200.972 Base-Backbone interact. energy: -1.300 local terms energy: -203.488500 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -632.173926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.173926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.173926 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -181.527 Base-Backbone interact. energy: -0.946 local terms energy: -206.509700 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.050000 Total energy: -597.014104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014104 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -185.054 Base-Backbone interact. energy: -0.630 local terms energy: -189.975038 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.100000 Total energy: -583.564814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564814 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.020 local terms energy: -175.199311 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -59.330 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -487.701773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.701773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.701773 (E_RNA) where: Base-Base interactions energy: -304.688 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.144 local terms energy: -182.869078 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -496.634749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.634749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.634749 (E_RNA) where: Base-Base interactions energy: -333.594 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.264 local terms energy: -162.776372 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -375.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.048470 (E_RNA) where: Base-Base interactions energy: -229.541 where: short stacking energy: -120.438 Base-Backbone interact. energy: 2.927 local terms energy: -148.434460 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -234.719047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.719047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.719047 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -55.644 Base-Backbone interact. energy: -0.912 local terms energy: -131.291190 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -4.028 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -169.848677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.848677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.848677 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -34.112 Base-Backbone interact. energy: 3.189 local terms energy: -123.580048 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: 10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -672.698239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.698239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.698239 (E_RNA) where: Base-Base interactions energy: -457.668 where: short stacking energy: -210.126 Base-Backbone interact. energy: 0.162 local terms energy: -215.191695 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -61.244 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -635.716853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.716853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.716853 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.131 local terms energy: -206.623797 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.000000 Total energy: -644.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.189806 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -186.033 Base-Backbone interact. energy: -0.302 local terms energy: -212.301234 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -597.482383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482383 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -180.651 Base-Backbone interact. energy: 1.272 local terms energy: -194.179062 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -583.873562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873562 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.648 local terms energy: -198.756825 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.150000 Total energy: -486.668663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668663 (E_RNA) where: Base-Base interactions energy: -327.598 where: short stacking energy: -138.076 Base-Backbone interact. energy: 0.372 local terms energy: -159.442461 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -488.865301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.865301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.865301 (E_RNA) where: Base-Base interactions energy: -299.649 where: short stacking energy: -146.081 Base-Backbone interact. energy: 0.202 local terms energy: -189.418340 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -368.983706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.983706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983706 (E_RNA) where: Base-Base interactions energy: -218.762 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.427 local terms energy: -149.794538 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -235.002578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.002578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.002578 (E_RNA) where: Base-Base interactions energy: -121.631 where: short stacking energy: -69.848 Base-Backbone interact. energy: -2.101 local terms energy: -111.269977 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -10.799 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: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -176.098643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.098643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.098643 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -49.789 Base-Backbone interact. energy: -1.403 local terms energy: -120.258715 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -656.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.594814 (E_RNA) where: Base-Base interactions energy: -442.887 where: short stacking energy: -184.984 Base-Backbone interact. energy: -0.360 local terms energy: -213.347532 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -649.632297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.632297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.632297 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -181.582 Base-Backbone interact. energy: 1.399 local terms energy: -213.440239 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.000000 Total energy: -653.449794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.449794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.449794 (E_RNA) where: Base-Base interactions energy: -448.850 where: short stacking energy: -200.902 Base-Backbone interact. energy: -0.554 local terms energy: -204.046480 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -607.159043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159043 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -187.839 Base-Backbone interact. energy: -0.149 local terms energy: -198.488444 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -562.895144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895144 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.068 local terms energy: -185.778187 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -504.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083515 (E_RNA) where: Base-Base interactions energy: -329.730 where: short stacking energy: -147.156 Base-Backbone interact. energy: -1.005 local terms energy: -173.348549 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -44.948 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -492.958718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.958718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.958718 (E_RNA) where: Base-Base interactions energy: -321.106 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.082 local terms energy: -171.770770 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -386.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.902384 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -122.766 Base-Backbone interact. energy: -1.158 local terms energy: -151.305482 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -181.719065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.719065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.719065 (E_RNA) where: Base-Base interactions energy: -70.759 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.604 local terms energy: -110.356872 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -247.117042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.117042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.117042 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.180 local terms energy: -117.231248 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -4.920 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -684.317360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.317360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.317360 (E_RNA) where: Base-Base interactions energy: -465.402 where: short stacking energy: -216.462 Base-Backbone interact. energy: -0.772 local terms energy: -218.143327 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -653.704689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.704689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.704689 (E_RNA) where: Base-Base interactions energy: -451.585 where: short stacking energy: -184.527 Base-Backbone interact. energy: -0.226 local terms energy: -201.894241 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -647.299599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.299599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.299599 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -190.560 Base-Backbone interact. energy: -1.006 local terms energy: -202.516860 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.050000 Total energy: -611.643098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.643098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643098 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.259 local terms energy: -194.028956 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -587.196291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.196291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196291 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -187.231 Base-Backbone interact. energy: -0.141 local terms energy: -179.544832 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -503.041383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.041383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.041383 (E_RNA) where: Base-Base interactions energy: -317.828 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.405 local terms energy: -184.808608 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.200000 Total energy: -491.707588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.707588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.707588 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.153 local terms energy: -191.160250 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -37.905 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -361.310569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.310569 (E_RNA) where: Base-Base interactions energy: -229.626 where: short stacking energy: -118.561 Base-Backbone interact. energy: 3.575 local terms energy: -135.259513 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -203.579949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.579949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.579949 (E_RNA) where: Base-Base interactions energy: -78.981 where: short stacking energy: -74.156 Base-Backbone interact. energy: 0.548 local terms energy: -125.146749 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -165.206212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.206212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.206212 (E_RNA) where: Base-Base interactions energy: -53.713 where: short stacking energy: -47.971 Base-Backbone interact. energy: -1.275 local terms energy: -110.217731 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: 11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -650.098530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.098530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.098530 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -187.418 Base-Backbone interact. energy: 0.227 local terms energy: -210.303565 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -664.392172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.392172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.392172 (E_RNA) where: Base-Base interactions energy: -449.849 where: short stacking energy: -205.192 Base-Backbone interact. energy: -1.132 local terms energy: -213.410424 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -60.464 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.000000 Total energy: -644.096947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.096947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.096947 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -194.320 Base-Backbone interact. energy: -0.533 local terms energy: -204.536838 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -55.416 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -623.704094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.704094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.704094 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -194.727 Base-Backbone interact. energy: 0.501 local terms energy: -198.852967 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -591.845558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.845558 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.640 local terms energy: -202.556052 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -55.746 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -518.391360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.391360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.391360 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.186 local terms energy: -183.599546 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -47.367 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -466.319225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.319225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.319225 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -144.670 Base-Backbone interact. energy: 0.334 local terms energy: -169.848426 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -345.828606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.828606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828606 (E_RNA) where: Base-Base interactions energy: -201.092 where: short stacking energy: -105.557 Base-Backbone interact. energy: -0.411 local terms energy: -144.325663 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -211.700053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.700053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.700053 (E_RNA) where: Base-Base interactions energy: -86.810 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.291 local terms energy: -124.599758 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -190.094582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.094582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.094582 (E_RNA) where: Base-Base interactions energy: -57.298 where: short stacking energy: -38.144 Base-Backbone interact. energy: -1.805 local terms energy: -130.991836 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -641.218224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.218224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.218224 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -177.359 Base-Backbone interact. energy: -1.234 local terms energy: -221.240729 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -661.489695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.489695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.489695 (E_RNA) where: Base-Base interactions energy: -452.469 where: short stacking energy: -209.964 Base-Backbone interact. energy: -0.109 local terms energy: -208.910984 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -647.987869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.987869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.987869 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.996 local terms energy: -211.286262 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -601.635864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635864 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -190.516 Base-Backbone interact. energy: -0.161 local terms energy: -197.577978 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -603.811672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811672 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -184.179 Base-Backbone interact. energy: -0.463 local terms energy: -185.817401 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -495.866591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.866591 (E_RNA) where: Base-Base interactions energy: -312.046 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.009 local terms energy: -183.811518 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 1.200000 Total energy: -448.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.218137 (E_RNA) where: Base-Base interactions energy: -286.394 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.042 local terms energy: -161.782726 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -364.554046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.554046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.554046 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -116.030 Base-Backbone interact. energy: -1.254 local terms energy: -151.190311 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -30.383 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -209.485398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.485398 (E_RNA) where: Base-Base interactions energy: -81.863 where: short stacking energy: -72.818 Base-Backbone interact. energy: 0.678 local terms energy: -128.300125 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -172.181778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.181778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.181778 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.360 local terms energy: -112.430233 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: 7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -673.931158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.931158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.931158 (E_RNA) where: Base-Base interactions energy: -452.584 where: short stacking energy: -194.986 Base-Backbone interact. energy: 0.477 local terms energy: -221.823852 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -638.791238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.791238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.791238 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -187.812 Base-Backbone interact. energy: -0.447 local terms energy: -207.321611 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.000000 Total energy: -636.011030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.011030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.011030 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -177.429 Base-Backbone interact. energy: 0.143 local terms energy: -201.301234 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -611.062788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.062788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062788 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -194.497 Base-Backbone interact. energy: -0.101 local terms energy: -190.860367 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -53.698 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -601.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428878 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -180.155 Base-Backbone interact. energy: -0.295 local terms energy: -210.042597 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -493.079965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.079965 (E_RNA) where: Base-Base interactions energy: -318.930 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.492 local terms energy: -173.658051 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -452.394622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.394622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394622 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.783 local terms energy: -165.742020 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -363.229512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.229512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.229512 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.391 local terms energy: -143.297715 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -199.183427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.183427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.183427 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.357 local terms energy: -125.679569 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -185.026666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.026666 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -55.962 Base-Backbone interact. energy: 2.098 local terms energy: -120.183185 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -676.051566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.051566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.051566 (E_RNA) where: Base-Base interactions energy: -465.762 where: short stacking energy: -195.905 Base-Backbone interact. energy: -0.628 local terms energy: -209.661838 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -651.298552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.298552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.298552 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -192.882 Base-Backbone interact. energy: 2.349 local terms energy: -213.567292 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -626.064131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.064131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.064131 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -198.213 Base-Backbone interact. energy: -0.089 local terms energy: -196.426683 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -57.599 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -603.250850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250850 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -185.702 Base-Backbone interact. energy: -0.718 local terms energy: -187.475931 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -586.528147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528147 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.254 local terms energy: -188.115731 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -494.598386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.598386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598386 (E_RNA) where: Base-Base interactions energy: -318.664 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.660 local terms energy: -175.273919 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -460.831324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.831324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.831324 (E_RNA) where: Base-Base interactions energy: -296.053 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.772 local terms energy: -164.006276 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -362.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192315 (E_RNA) where: Base-Base interactions energy: -212.280 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.589 local terms energy: -149.323764 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -184.995033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.995033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.995033 (E_RNA) where: Base-Base interactions energy: -63.585 where: short stacking energy: -61.355 Base-Backbone interact. energy: -1.026 local terms energy: -120.383928 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -175.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.233065 (E_RNA) where: Base-Base interactions energy: -75.883 where: short stacking energy: -60.806 Base-Backbone interact. energy: 0.067 local terms energy: -99.417036 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -652.898874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.898874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.898874 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.644 local terms energy: -216.086977 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -658.960173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.960173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.960173 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -201.220 Base-Backbone interact. energy: 3.857 local terms energy: -210.303267 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -610.265913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265913 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.573 local terms energy: -205.586171 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.050000 Total energy: -596.609538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609538 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -177.983 Base-Backbone interact. energy: -0.271 local terms energy: -200.881498 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.100000 Total energy: -583.279324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.279324 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -182.444 Base-Backbone interact. energy: -0.588 local terms energy: -183.762217 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -481.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.587930 (E_RNA) where: Base-Base interactions energy: -315.374 where: short stacking energy: -152.790 Base-Backbone interact. energy: 0.521 local terms energy: -166.735419 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -45.688 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -464.628502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.628502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.628502 (E_RNA) where: Base-Base interactions energy: -303.793 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.492 local terms energy: -160.343086 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -357.765104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.765104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.765104 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -104.265 Base-Backbone interact. energy: 0.489 local terms energy: -149.863958 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -202.180823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.180823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.180823 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -58.442 Base-Backbone interact. energy: 0.286 local terms energy: -133.686176 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -170.640875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.640875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.640875 (E_RNA) where: Base-Base interactions energy: -77.204 where: short stacking energy: -44.663 Base-Backbone interact. energy: -0.278 local terms energy: -93.158485 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -671.451245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.451245 (E_RNA) where: Base-Base interactions energy: -457.527 where: short stacking energy: -215.068 Base-Backbone interact. energy: -0.212 local terms energy: -213.712606 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -657.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.946236 (E_RNA) where: Base-Base interactions energy: -455.783 where: short stacking energy: -199.171 Base-Backbone interact. energy: -1.134 local terms energy: -201.028508 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -57.365 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -622.128206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.128206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.128206 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.581 local terms energy: -215.148986 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -624.592662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.592662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.592662 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -186.258 Base-Backbone interact. energy: 1.994 local terms energy: -199.111878 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.100000 Total energy: -582.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912884 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -182.132 Base-Backbone interact. energy: -0.571 local terms energy: -186.756731 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -489.684785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.684785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.684785 (E_RNA) where: Base-Base interactions energy: -316.960 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.283 local terms energy: -172.441559 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.200000 Total energy: -463.581873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.581873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.581873 (E_RNA) where: Base-Base interactions energy: -291.075 where: short stacking energy: -139.932 Base-Backbone interact. energy: 0.453 local terms energy: -172.960097 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -356.770692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.770692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.770692 (E_RNA) where: Base-Base interactions energy: -217.258 where: short stacking energy: -109.234 Base-Backbone interact. energy: -0.215 local terms energy: -139.297388 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -237.403273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.403273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403273 (E_RNA) where: Base-Base interactions energy: -116.311 where: short stacking energy: -67.030 Base-Backbone interact. energy: 1.870 local terms energy: -122.962598 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -182.767010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.767010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.767010 (E_RNA) where: Base-Base interactions energy: -70.904 where: short stacking energy: -52.851 Base-Backbone interact. energy: -1.144 local terms energy: -110.718697 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: 1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -682.167157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.167157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.167157 (E_RNA) where: Base-Base interactions energy: -455.617 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.104 local terms energy: -226.445991 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -658.513979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.513979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.513979 (E_RNA) where: Base-Base interactions energy: -451.817 where: short stacking energy: -194.757 Base-Backbone interact. energy: -1.355 local terms energy: -205.341984 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -57.515 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -623.008706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.008706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.008706 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -194.962 Base-Backbone interact. energy: 0.687 local terms energy: -205.958729 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -599.476709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476709 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -177.034 Base-Backbone interact. energy: 0.944 local terms energy: -177.286804 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -580.930826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930826 (E_RNA) where: Base-Base interactions energy: -390.168 where: short stacking energy: -175.629 Base-Backbone interact. energy: 0.477 local terms energy: -191.239519 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -513.949748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.949748 (E_RNA) where: Base-Base interactions energy: -346.673 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.604 local terms energy: -166.672640 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -466.698081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.698081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.698081 (E_RNA) where: Base-Base interactions energy: -284.523 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.391 local terms energy: -181.784229 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -372.683905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.683905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.683905 (E_RNA) where: Base-Base interactions energy: -220.311 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.722 local terms energy: -151.650834 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -208.265992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.265992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.265992 (E_RNA) where: Base-Base interactions energy: -65.576 where: short stacking energy: -53.135 Base-Backbone interact. energy: -0.380 local terms energy: -142.309311 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -155.207342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.207342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.207342 (E_RNA) where: Base-Base interactions energy: -42.579 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.997 local terms energy: -111.630737 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -684.754879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.754879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.754879 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -202.467 Base-Backbone interact. energy: 0.289 local terms energy: -217.710624 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 0.950000 Total energy: -656.932719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.932719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932719 (E_RNA) where: Base-Base interactions energy: -448.751 where: short stacking energy: -198.318 Base-Backbone interact. energy: -0.001 local terms energy: -208.180348 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.000000 Total energy: -619.852883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.852883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.852883 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -188.425 Base-Backbone interact. energy: -0.255 local terms energy: -195.875039 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730825 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -170.350 Base-Backbone interact. energy: 0.320 local terms energy: -181.334902 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.100000 Total energy: -590.739389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739389 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.552 local terms energy: -193.635031 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -511.775525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.775525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775525 (E_RNA) where: Base-Base interactions energy: -337.405 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.223 local terms energy: -174.146578 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -448.213193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.213193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.213193 (E_RNA) where: Base-Base interactions energy: -290.883 where: short stacking energy: -146.171 Base-Backbone interact. energy: 0.235 local terms energy: -157.564956 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -350.447602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.447602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.447602 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.461 local terms energy: -139.188927 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -193.549000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.549000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.549000 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -67.268 Base-Backbone interact. energy: 0.734 local terms energy: -98.787727 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -152.636152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.636152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.636152 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.901 local terms energy: -100.283666 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: 12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -687.315412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.315412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.315412 (E_RNA) where: Base-Base interactions energy: -465.089 where: short stacking energy: -206.785 Base-Backbone interact. energy: -1.600 local terms energy: -220.626053 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -65.070 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -654.910941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.910941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.910941 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -203.274 Base-Backbone interact. energy: -0.497 local terms energy: -215.308881 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -60.581 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -584.081041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081041 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -169.357 Base-Backbone interact. energy: 0.336 local terms energy: -197.918632 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -602.527859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527859 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -181.429 Base-Backbone interact. energy: -1.338 local terms energy: -177.354765 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -582.641696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641696 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -183.411 Base-Backbone interact. energy: -0.162 local terms energy: -193.845348 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -500.418288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418288 (E_RNA) where: Base-Base interactions energy: -313.142 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.360 local terms energy: -186.916856 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -53.304 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -451.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.439447 (E_RNA) where: Base-Base interactions energy: -285.816 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.266 local terms energy: -165.357616 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -350.460058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.460058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460058 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -109.079 Base-Backbone interact. energy: 0.268 local terms energy: -142.299405 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -219.853677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.853677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.853677 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -66.079 Base-Backbone interact. energy: -1.872 local terms energy: -94.502010 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -169.811764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.811764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.811764 (E_RNA) where: Base-Base interactions energy: -48.001 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.466 local terms energy: -121.345045 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -675.200967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.200967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.200967 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -204.096 Base-Backbone interact. energy: -0.614 local terms energy: -216.037802 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -653.845469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.845469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.845469 (E_RNA) where: Base-Base interactions energy: -452.871 where: short stacking energy: -201.235 Base-Backbone interact. energy: -0.768 local terms energy: -200.206565 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -632.272775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.272775 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.631 local terms energy: -192.771250 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -605.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608707 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.825 local terms energy: -190.470590 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -572.207997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207997 (E_RNA) where: Base-Base interactions energy: -370.637 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.815 local terms energy: -200.756145 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -503.242516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242516 (E_RNA) where: Base-Base interactions energy: -317.754 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.023 local terms energy: -185.465168 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -476.379622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379622 (E_RNA) where: Base-Base interactions energy: -315.045 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.922 local terms energy: -160.412493 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -347.552815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.552815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.552815 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -99.352 Base-Backbone interact. energy: 0.678 local terms energy: -150.737780 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -240.312253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.312253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.312253 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -65.170 Base-Backbone interact. energy: 2.192 local terms energy: -125.714691 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -206.842317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.842317 (E_RNA) where: Base-Base interactions energy: -103.990 where: short stacking energy: -48.583 Base-Backbone interact. energy: -1.549 local terms energy: -101.303628 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -683.521389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.521389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.521389 (E_RNA) where: Base-Base interactions energy: -469.643 where: short stacking energy: -205.907 Base-Backbone interact. energy: -0.062 local terms energy: -213.815906 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 0.950000 Total energy: -647.494826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.494826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.494826 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -197.042 Base-Backbone interact. energy: -0.066 local terms energy: -210.946399 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -54.297 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -628.147338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.147338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.147338 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -189.403 Base-Backbone interact. energy: -0.202 local terms energy: -190.200416 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -603.125563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125563 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -179.961 Base-Backbone interact. energy: -0.019 local terms energy: -194.702449 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -59.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -548.092926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092926 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.209 local terms energy: -182.132898 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.150000 Total energy: -542.847007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847007 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.783 local terms energy: -163.707043 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -463.142850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.142850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.142850 (E_RNA) where: Base-Base interactions energy: -299.642 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.747 local terms energy: -162.753870 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -353.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.682605 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.363 local terms energy: -139.402039 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -240.384401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.384401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.384401 (E_RNA) where: Base-Base interactions energy: -135.604 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.572 local terms energy: -104.208575 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -194.351444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.351444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.351444 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.558 local terms energy: -127.293395 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -672.154009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.154009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.154009 (E_RNA) where: Base-Base interactions energy: -458.836 where: short stacking energy: -199.865 Base-Backbone interact. energy: -0.228 local terms energy: -213.089519 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -667.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.550486 (E_RNA) where: Base-Base interactions energy: -456.004 where: short stacking energy: -196.670 Base-Backbone interact. energy: -0.058 local terms energy: -211.487881 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -58.765 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -625.634700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.634700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.634700 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -182.131 Base-Backbone interact. energy: -0.031 local terms energy: -198.332520 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -616.863915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.863915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.863915 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -185.046 Base-Backbone interact. energy: -0.148 local terms energy: -194.099028 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -569.104885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.104885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104885 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.498 local terms energy: -181.678691 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.150000 Total energy: -568.211392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211392 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -171.078 Base-Backbone interact. energy: -1.222 local terms energy: -177.249014 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -466.914496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.914496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.914496 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.819 local terms energy: -164.184862 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -363.996345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.996345 (E_RNA) where: Base-Base interactions energy: -214.055 where: short stacking energy: -95.501 Base-Backbone interact. energy: -0.333 local terms energy: -149.608476 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -264.095798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095798 (E_RNA) where: Base-Base interactions energy: -151.169 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.878 local terms energy: -112.049357 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -184.726006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.726006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.726006 (E_RNA) where: Base-Base interactions energy: -70.813 where: short stacking energy: -55.015 Base-Backbone interact. energy: 0.226 local terms energy: -114.138996 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: 4.117 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -671.049324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.049324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.049324 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -208.070 Base-Backbone interact. energy: -0.506 local terms energy: -233.290005 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -64.978 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -657.531613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.531613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.531613 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -197.653 Base-Backbone interact. energy: -0.973 local terms energy: -205.482228 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -626.196907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.196907 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.988 local terms energy: -193.940403 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.050000 Total energy: -595.219425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219425 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -173.253 Base-Backbone interact. energy: 0.099 local terms energy: -194.834387 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.100000 Total energy: -580.196390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196390 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -179.196 Base-Backbone interact. energy: -1.283 local terms energy: -191.562882 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -55.117 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -546.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567836 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -157.390 Base-Backbone interact. energy: -1.983 local terms energy: -180.328917 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.200000 Total energy: -468.619627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.619627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619627 (E_RNA) where: Base-Base interactions energy: -310.376 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.893 local terms energy: -157.351252 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -369.743564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.743564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.743564 (E_RNA) where: Base-Base interactions energy: -213.492 where: short stacking energy: -115.186 Base-Backbone interact. energy: 1.564 local terms energy: -157.815566 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -31.754 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -273.546706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.546706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.546706 (E_RNA) where: Base-Base interactions energy: -136.721 where: short stacking energy: -80.691 Base-Backbone interact. energy: 0.074 local terms energy: -136.899962 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -236.659570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.659570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.659570 (E_RNA) where: Base-Base interactions energy: -125.329 where: short stacking energy: -61.717 Base-Backbone interact. energy: 0.176 local terms energy: -111.506883 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: 1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -667.190369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.190369 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -202.288 Base-Backbone interact. energy: -0.295 local terms energy: -220.484479 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -662.796113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.796113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.796113 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.583 local terms energy: -214.223197 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -617.535263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.535263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.535263 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -183.819 Base-Backbone interact. energy: -0.171 local terms energy: -197.877384 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -618.757026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.757026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.757026 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -194.380 Base-Backbone interact. energy: -0.575 local terms energy: -192.661145 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.100000 Total energy: -584.470259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470259 (E_RNA) where: Base-Base interactions energy: -390.044 where: short stacking energy: -168.477 Base-Backbone interact. energy: 1.817 local terms energy: -196.243539 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -53.404 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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -534.903764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903764 (E_RNA) where: Base-Base interactions energy: -347.089 where: short stacking energy: -149.794 Base-Backbone interact. energy: 1.008 local terms energy: -188.822755 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.200000 Total energy: -491.173215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.173215 (E_RNA) where: Base-Base interactions energy: -313.780 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.220 local terms energy: -177.173597 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -358.777316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.777316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777316 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.083 local terms energy: -129.576206 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -270.706948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.706948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.706948 (E_RNA) where: Base-Base interactions energy: -151.412 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.649 local terms energy: -118.645952 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -235.205781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.205781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.205781 (E_RNA) where: Base-Base interactions energy: -113.540 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.984 local terms energy: -120.681237 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -682.952838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.952838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.952838 (E_RNA) where: Base-Base interactions energy: -456.950 where: short stacking energy: -221.098 Base-Backbone interact. energy: -0.560 local terms energy: -225.442886 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -656.848207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.848207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.848207 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -193.043 Base-Backbone interact. energy: -0.415 local terms energy: -212.079701 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -632.907191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.907191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.907191 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -195.116 Base-Backbone interact. energy: 1.551 local terms energy: -206.833127 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.050000 Total energy: -606.045531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045531 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -179.424 Base-Backbone interact. energy: 2.589 local terms energy: -190.885767 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -621.010473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.010473 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -196.838 Base-Backbone interact. energy: -0.035 local terms energy: -195.432161 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -60.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -525.522280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.522280 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.965 local terms energy: -167.739018 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -479.237766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.237766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237766 (E_RNA) where: Base-Base interactions energy: -307.283 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.954 local terms energy: -171.001133 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -384.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.930198 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.357 local terms energy: -156.274002 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -193.950927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.950927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.950927 (E_RNA) where: Base-Base interactions energy: -77.634 where: short stacking energy: -42.781 Base-Backbone interact. energy: 0.323 local terms energy: -116.640329 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -272.192353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.192353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.192353 (E_RNA) where: Base-Base interactions energy: -140.289 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.522 local terms energy: -131.381568 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -678.363056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.363056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.363056 (E_RNA) where: Base-Base interactions energy: -463.804 where: short stacking energy: -215.733 Base-Backbone interact. energy: -1.995 local terms energy: -212.564085 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -655.441459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.441459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.441459 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -195.662 Base-Backbone interact. energy: 0.584 local terms energy: -205.977105 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -601.354418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354418 (E_RNA) where: Base-Base interactions energy: -406.363 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.732 local terms energy: -194.259007 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -615.904542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.904542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.904542 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -178.790 Base-Backbone interact. energy: 0.086 local terms energy: -203.958800 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -600.042913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.042913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042913 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -167.352 Base-Backbone interact. energy: -1.372 local terms energy: -185.931361 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.150000 Total energy: -514.697746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.697746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.697746 (E_RNA) where: Base-Base interactions energy: -339.812 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.356 local terms energy: -174.529954 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -550.970130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970130 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -159.770 Base-Backbone interact. energy: -2.172 local terms energy: -176.389938 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -365.081461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.081461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.081461 (E_RNA) where: Base-Base interactions energy: -219.208 where: short stacking energy: -104.267 Base-Backbone interact. energy: -0.412 local terms energy: -145.461311 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -191.422662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.422662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.422662 (E_RNA) where: Base-Base interactions energy: -59.924 where: short stacking energy: -58.901 Base-Backbone interact. energy: 3.190 local terms energy: -134.688140 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -209.702527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.702527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.702527 (E_RNA) where: Base-Base interactions energy: -103.149 where: short stacking energy: -47.671 Base-Backbone interact. energy: -1.618 local terms energy: -104.934873 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: 6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -676.254485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.254485 (E_RNA) where: Base-Base interactions energy: -450.792 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.142 local terms energy: -225.319920 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -66.615 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -638.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.083096 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -194.252 Base-Backbone interact. energy: -0.855 local terms energy: -205.188916 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -60.766 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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -625.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.163084 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -191.274 Base-Backbone interact. energy: -0.753 local terms energy: -187.417922 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -59.154 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -590.652097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652097 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.127 local terms energy: -178.255194 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.100000 Total energy: -599.307164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307164 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.435 local terms energy: -188.987891 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.150000 Total energy: -509.960198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.960198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.960198 (E_RNA) where: Base-Base interactions energy: -332.279 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.375 local terms energy: -177.306060 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -542.432843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.432843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432843 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.151 local terms energy: -164.808497 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -345.205107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205107 (E_RNA) where: Base-Base interactions energy: -200.847 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.474 local terms energy: -143.884440 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -190.819490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.819490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.819490 (E_RNA) where: Base-Base interactions energy: -69.300 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.557 local terms energy: -120.962994 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -179.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.728667 (E_RNA) where: Base-Base interactions energy: -67.493 where: short stacking energy: -49.098 Base-Backbone interact. energy: -0.081 local terms energy: -112.154677 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -681.469657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.469657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.469657 (E_RNA) where: Base-Base interactions energy: -462.346 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.496 local terms energy: -218.626870 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -648.843069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.843069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.843069 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -199.939 Base-Backbone interact. energy: 0.283 local terms energy: -215.277773 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -622.363302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.363302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.363302 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -196.838 Base-Backbone interact. energy: 0.206 local terms energy: -214.388453 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -59.824 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -600.426343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426343 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -176.483 Base-Backbone interact. energy: -1.248 local terms energy: -192.407332 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.419800 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -170.303 Base-Backbone interact. energy: 0.691 local terms energy: -195.916874 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -556.727520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.727520 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.889 local terms energy: -184.004734 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.200000 Total energy: -491.209174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.209174 (E_RNA) where: Base-Base interactions energy: -329.248 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.270 local terms energy: -161.690748 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -376.746695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.746695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746695 (E_RNA) where: Base-Base interactions energy: -222.912 where: short stacking energy: -102.133 Base-Backbone interact. energy: 5.046 local terms energy: -158.881099 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -175.201830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.201830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.201830 (E_RNA) where: Base-Base interactions energy: -68.077 where: short stacking energy: -45.181 Base-Backbone interact. energy: 2.460 local terms energy: -109.584911 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -172.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.622822 (E_RNA) where: Base-Base interactions energy: -57.631 where: short stacking energy: -48.726 Base-Backbone interact. energy: 5.326 local terms energy: -120.317670 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -680.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.278181 (E_RNA) where: Base-Base interactions energy: -460.668 where: short stacking energy: -212.379 Base-Backbone interact. energy: -0.431 local terms energy: -219.178989 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -652.661003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.661003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.661003 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -208.212 Base-Backbone interact. energy: -0.154 local terms energy: -212.610399 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.000000 Total energy: -636.610828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.610828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.610828 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -192.940 Base-Backbone interact. energy: -0.622 local terms energy: -194.567009 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -609.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.110493 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -178.317 Base-Backbone interact. energy: 1.036 local terms energy: -193.903335 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -580.645221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645221 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.192 local terms energy: -180.108112 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.150000 Total energy: -577.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765586 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -160.391 Base-Backbone interact. energy: -1.187 local terms energy: -198.869079 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.200000 Total energy: -462.727220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.727220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.727220 (E_RNA) where: Base-Base interactions energy: -310.154 where: short stacking energy: -130.176 Base-Backbone interact. energy: -2.067 local terms energy: -150.505694 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -27.653 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -363.903192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.903192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903192 (E_RNA) where: Base-Base interactions energy: -207.160 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.669 local terms energy: -156.075087 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -178.278255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.278255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.278255 (E_RNA) where: Base-Base interactions energy: -61.425 where: short stacking energy: -55.419 Base-Backbone interact. energy: 0.195 local terms energy: -117.047351 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -176.289157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.289157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.289157 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.449 local terms energy: -105.234572 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -673.913800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.913800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.913800 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -204.115 Base-Backbone interact. energy: -0.644 local terms energy: -221.262398 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -638.160307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.160307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.160307 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -191.804 Base-Backbone interact. energy: -0.654 local terms energy: -205.326400 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.000000 Total energy: -617.547878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.547878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.547878 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -183.047 Base-Backbone interact. energy: -0.456 local terms energy: -205.492266 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.050000 Total energy: -609.185824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.185824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.185824 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.817 local terms energy: -202.876570 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -52.074 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -587.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800637 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.314 local terms energy: -179.219255 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.150000 Total energy: -544.287769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287769 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.788 local terms energy: -187.605578 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.200000 Total energy: -475.646281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646281 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.180 local terms energy: -159.298104 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -355.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.367717 (E_RNA) where: Base-Base interactions energy: -215.125 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.730 local terms energy: -139.512692 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -200.719791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.719791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.719791 (E_RNA) where: Base-Base interactions energy: -82.533 where: short stacking energy: -54.207 Base-Backbone interact. energy: -0.453 local terms energy: -117.732980 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -175.082746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.082746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.082746 (E_RNA) where: Base-Base interactions energy: -62.088 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.431 local terms energy: -112.563958 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: 2.462 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: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -657.437517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.437517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.437517 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -198.706 Base-Backbone interact. energy: -1.305 local terms energy: -227.778366 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 0.950000 Total energy: -654.776764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.776764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.776764 (E_RNA) where: Base-Base interactions energy: -456.879 where: short stacking energy: -191.175 Base-Backbone interact. energy: -0.988 local terms energy: -196.910485 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -625.087626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.087626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.087626 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -180.014 Base-Backbone interact. energy: -0.490 local terms energy: -200.626776 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -54.137 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -629.222729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.222729 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -184.365 Base-Backbone interact. energy: -0.105 local terms energy: -198.141961 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -576.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418975 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -165.948 Base-Backbone interact. energy: 0.083 local terms energy: -182.608789 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -525.049954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049954 (E_RNA) where: Base-Base interactions energy: -358.759 where: short stacking energy: -157.345 Base-Backbone interact. energy: 0.414 local terms energy: -166.704716 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -452.952229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.952229 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -131.158 Base-Backbone interact. energy: -1.481 local terms energy: -165.571752 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -370.313091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.313091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.313091 (E_RNA) where: Base-Base interactions energy: -211.604 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.490 local terms energy: -158.219386 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -180.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588716 (E_RNA) where: Base-Base interactions energy: -58.788 where: short stacking energy: -53.558 Base-Backbone interact. energy: -1.143 local terms energy: -120.657319 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -174.669038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.669038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.669038 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.738 local terms energy: -109.103980 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -1.963 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -667.626645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.626645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.626645 (E_RNA) where: Base-Base interactions energy: -469.369 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.670 local terms energy: -197.587570 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -669.970339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.970339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.970339 (E_RNA) where: Base-Base interactions energy: -450.881 where: short stacking energy: -186.074 Base-Backbone interact. energy: -0.861 local terms energy: -218.227799 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.000000 Total energy: -621.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.123094 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -183.812 Base-Backbone interact. energy: -0.851 local terms energy: -199.804205 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -56.159 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -591.613143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613143 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -176.442 Base-Backbone interact. energy: -0.218 local terms energy: -204.112396 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -626.101961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.101961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.101961 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -189.470 Base-Backbone interact. energy: -0.751 local terms energy: -198.612064 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -58.123 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: 437 Temperature: 1.150000 Total energy: -533.255695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255695 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -160.458 Base-Backbone interact. energy: 1.157 local terms energy: -174.484624 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.200000 Total energy: -442.198228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.198228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.198228 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -132.798 Base-Backbone interact. energy: 1.414 local terms energy: -153.546420 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -375.504912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.504912 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -112.206 Base-Backbone interact. energy: 0.126 local terms energy: -145.734846 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -175.115100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.115100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.115100 (E_RNA) where: Base-Base interactions energy: -60.295 where: short stacking energy: -51.048 Base-Backbone interact. energy: -1.213 local terms energy: -113.607210 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: 4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -170.969257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.969257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.969257 (E_RNA) where: Base-Base interactions energy: -72.294 where: short stacking energy: -49.068 Base-Backbone interact. energy: -1.635 local terms energy: -97.040403 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: 3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -666.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.557217 (E_RNA) where: Base-Base interactions energy: -447.643 where: short stacking energy: -196.503 Base-Backbone interact. energy: -0.034 local terms energy: -218.879554 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 0.950000 Total energy: -656.768967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.768967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.768967 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.178 local terms energy: -214.960527 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.000000 Total energy: -611.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173391 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.269 local terms energy: -211.803342 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -621.212866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.212866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.212866 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -195.299 Base-Backbone interact. energy: -0.673 local terms energy: -211.613587 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -605.418932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.418932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418932 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.711 local terms energy: -193.231638 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.150000 Total energy: -532.200311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.200311 (E_RNA) where: Base-Base interactions energy: -341.830 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.576 local terms energy: -189.794916 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -51.759 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -459.279395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.279395 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.980 local terms energy: -156.323496 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -359.379932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.379932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.379932 (E_RNA) where: Base-Base interactions energy: -215.551 where: short stacking energy: -114.866 Base-Backbone interact. energy: -2.440 local terms energy: -141.389425 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -178.704027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.704027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.704027 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.539 local terms energy: -116.660608 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -190.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.652004 (E_RNA) where: Base-Base interactions energy: -61.395 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.663 local terms energy: -128.594492 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: 3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -667.460185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.460185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.460185 (E_RNA) where: Base-Base interactions energy: -458.239 where: short stacking energy: -200.616 Base-Backbone interact. energy: -0.054 local terms energy: -209.166464 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 0.950000 Total energy: -668.851006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.851006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.851006 (E_RNA) where: Base-Base interactions energy: -457.831 where: short stacking energy: -206.556 Base-Backbone interact. energy: -0.467 local terms energy: -210.552990 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 1.000000 Total energy: -629.964949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.964949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.964949 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -199.212 Base-Backbone interact. energy: -0.775 local terms energy: -185.632127 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -608.373394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373394 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -170.900 Base-Backbone interact. energy: 0.739 local terms energy: -192.641837 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -54.653 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -606.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045760 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.763 local terms energy: -194.303396 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -522.807600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807600 (E_RNA) where: Base-Base interactions energy: -348.417 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.062 local terms energy: -174.328659 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -475.791406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791406 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -120.249 Base-Backbone interact. energy: -1.061 local terms energy: -182.071855 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -376.031879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.031879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.031879 (E_RNA) where: Base-Base interactions energy: -226.052 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.231 local terms energy: -149.749283 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -190.555070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.555070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555070 (E_RNA) where: Base-Base interactions energy: -78.485 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.582 local terms energy: -111.487881 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -162.542911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.542911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.542911 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -43.168 Base-Backbone interact. energy: 2.103 local terms energy: -115.336241 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: 6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -673.375085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.375085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.375085 (E_RNA) where: Base-Base interactions energy: -454.289 where: short stacking energy: -204.698 Base-Backbone interact. energy: -0.007 local terms energy: -219.079288 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -651.635838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.635838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.635838 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -199.686 Base-Backbone interact. energy: -0.017 local terms energy: -212.208197 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -626.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.030807 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -173.298 Base-Backbone interact. energy: 0.902 local terms energy: -217.134817 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -577.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976795 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -178.720 Base-Backbone interact. energy: -0.203 local terms energy: -184.672457 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -602.612364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612364 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -171.461 Base-Backbone interact. energy: -1.044 local terms energy: -202.791718 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -55.625 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -509.646625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.646625 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -140.000 Base-Backbone interact. energy: -1.900 local terms energy: -169.927386 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -374.019088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.019088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.019088 (E_RNA) where: Base-Base interactions energy: -224.062 where: short stacking energy: -110.175 Base-Backbone interact. energy: -0.005 local terms energy: -149.951751 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -451.196268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.196268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.196268 (E_RNA) where: Base-Base interactions energy: -301.016 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.404 local terms energy: -149.776266 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -208.507137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.507137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.507137 (E_RNA) where: Base-Base interactions energy: -90.280 where: short stacking energy: -69.828 Base-Backbone interact. energy: 0.162 local terms energy: -118.389551 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -182.856889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.856889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.856889 (E_RNA) where: Base-Base interactions energy: -61.735 where: short stacking energy: -51.785 Base-Backbone interact. energy: 1.282 local terms energy: -122.403892 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -671.027649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.027649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.027649 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -203.164 Base-Backbone interact. energy: -0.083 local terms energy: -224.496325 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 0.950000 Total energy: -661.139936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.139936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.139936 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -197.024 Base-Backbone interact. energy: -1.197 local terms energy: -202.510741 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -61.663 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: 441 Temperature: 1.000000 Total energy: -611.560642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560642 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -188.782 Base-Backbone interact. energy: -1.039 local terms energy: -198.817429 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -58.869 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -587.454165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454165 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -185.476 Base-Backbone interact. energy: -0.111 local terms energy: -191.900325 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -551.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086539 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -160.175 Base-Backbone interact. energy: 0.157 local terms energy: -182.920744 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.150000 Total energy: -536.462480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.462480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.462480 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.027 local terms energy: -174.024603 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -378.552882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.552882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552882 (E_RNA) where: Base-Base interactions energy: -226.959 where: short stacking energy: -105.801 Base-Backbone interact. energy: -1.312 local terms energy: -150.281606 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -454.455355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.455355 (E_RNA) where: Base-Base interactions energy: -315.851 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.324 local terms energy: -138.280465 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -219.145548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.145548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.145548 (E_RNA) where: Base-Base interactions energy: -99.592 where: short stacking energy: -71.896 Base-Backbone interact. energy: 0.486 local terms energy: -120.039364 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -180.086507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.086507 (E_RNA) where: Base-Base interactions energy: -83.456 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.582 local terms energy: -96.048511 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -674.287641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.287641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.287641 (E_RNA) where: Base-Base interactions energy: -452.714 where: short stacking energy: -207.051 Base-Backbone interact. energy: -0.095 local terms energy: -221.478924 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -647.974625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.974625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.974625 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -200.902 Base-Backbone interact. energy: 0.382 local terms energy: -217.496586 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -630.991337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.991337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.991337 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -185.155 Base-Backbone interact. energy: -0.419 local terms energy: -198.034839 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -621.240115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.240115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240115 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -190.483 Base-Backbone interact. energy: -0.956 local terms energy: -200.896084 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -560.158693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158693 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -182.143 Base-Backbone interact. energy: -0.594 local terms energy: -176.186413 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -547.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701162 (E_RNA) where: Base-Base interactions energy: -347.358 where: short stacking energy: -165.490 Base-Backbone interact. energy: 0.053 local terms energy: -200.396500 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -465.219863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.219863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.219863 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.380 local terms energy: -154.731028 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -368.845605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845605 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.501 local terms energy: -142.355414 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -191.804022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.804022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.804022 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -60.386 Base-Backbone interact. energy: -1.238 local terms energy: -120.290727 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -9.759 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -208.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.389463 (E_RNA) where: Base-Base interactions energy: -81.539 where: short stacking energy: -80.880 Base-Backbone interact. energy: 0.277 local terms energy: -127.127762 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -674.786959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.786959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.786959 (E_RNA) where: Base-Base interactions energy: -460.966 where: short stacking energy: -208.313 Base-Backbone interact. energy: -0.690 local terms energy: -213.130941 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -62.515 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -618.005135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.005135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.005135 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -202.789 Base-Backbone interact. energy: 5.790 local terms energy: -202.679666 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -635.553807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.553807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.553807 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -193.685 Base-Backbone interact. energy: -0.094 local terms energy: -191.112811 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -579.076321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076321 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -171.802 Base-Backbone interact. energy: -1.138 local terms energy: -190.555945 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.100000 Total energy: -593.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197864 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.852 local terms energy: -189.104045 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -481.889201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889201 (E_RNA) where: Base-Base interactions energy: -310.174 where: short stacking energy: -129.493 Base-Backbone interact. energy: -1.128 local terms energy: -170.586654 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -518.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846380 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.070 local terms energy: -166.200413 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -363.101077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.101077 (E_RNA) where: Base-Base interactions energy: -217.661 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.240 local terms energy: -145.199576 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -187.804266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.804266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.804266 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -62.780 Base-Backbone interact. energy: 0.640 local terms energy: -124.526528 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -176.007031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.007031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.007031 (E_RNA) where: Base-Base interactions energy: -60.723 where: short stacking energy: -48.357 Base-Backbone interact. energy: -0.665 local terms energy: -114.619706 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: 9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -650.860897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.860897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.860897 (E_RNA) where: Base-Base interactions energy: -452.242 where: short stacking energy: -199.427 Base-Backbone interact. energy: -0.568 local terms energy: -198.050156 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 0.950000 Total energy: -655.678101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.678101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.678101 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -192.752 Base-Backbone interact. energy: -0.913 local terms energy: -207.817401 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -637.298745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.298745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.298745 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -189.394 Base-Backbone interact. energy: -1.148 local terms energy: -211.776425 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.050000 Total energy: -582.480024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480024 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -159.631 Base-Backbone interact. energy: 1.408 local terms energy: -185.081699 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.374316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374316 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -187.154 Base-Backbone interact. energy: -0.265 local terms energy: -206.018187 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -464.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.117303 (E_RNA) where: Base-Base interactions energy: -308.847 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.310 local terms energy: -154.960006 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -38.442 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -490.958501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958501 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.543 local terms energy: -190.479474 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -365.523751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523751 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -96.836 Base-Backbone interact. energy: -0.705 local terms energy: -156.138715 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -183.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.617024 (E_RNA) where: Base-Base interactions energy: -63.402 where: short stacking energy: -53.672 Base-Backbone interact. energy: -0.694 local terms energy: -119.521085 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -172.043991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.043991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043991 (E_RNA) where: Base-Base interactions energy: -64.123 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.148 local terms energy: -107.773314 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -643.486550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.486550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.486550 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -199.143 Base-Backbone interact. energy: -1.952 local terms energy: -213.012004 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -641.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.313424 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -185.520 Base-Backbone interact. energy: -0.249 local terms energy: -217.258653 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -649.305687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.305687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.305687 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -191.258 Base-Backbone interact. energy: -0.137 local terms energy: -196.001946 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -61.752 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.376122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376122 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.797 local terms energy: -194.109905 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -575.807652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807652 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -179.895 Base-Backbone interact. energy: -0.235 local terms energy: -191.886662 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -520.553791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.553791 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.344 local terms energy: -183.347802 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -48.367 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -440.457554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.457554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.457554 (E_RNA) where: Base-Base interactions energy: -286.107 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.069 local terms energy: -154.281994 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.462 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -372.895776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.895776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.895776 (E_RNA) where: Base-Base interactions energy: -230.239 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.322 local terms energy: -142.334609 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -187.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.290344 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -53.685 Base-Backbone interact. energy: 3.064 local terms energy: -115.268408 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -210.119551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.119551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.119551 (E_RNA) where: Base-Base interactions energy: -105.671 where: short stacking energy: -60.841 Base-Backbone interact. energy: 3.453 local terms energy: -107.901249 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: 6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -656.992997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.992997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.992997 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -194.359 Base-Backbone interact. energy: -0.497 local terms energy: -212.858965 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -651.650947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.650947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.650947 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -198.702 Base-Backbone interact. energy: -0.103 local terms energy: -214.049291 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -63.078 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -664.757640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.757640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.757640 (E_RNA) where: Base-Base interactions energy: -456.752 where: short stacking energy: -201.528 Base-Backbone interact. energy: -0.196 local terms energy: -207.809054 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -585.629529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629529 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.620 local terms energy: -207.938781 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -575.688807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688807 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.002 local terms energy: -209.430419 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -54.047 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -505.125042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.125042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125042 (E_RNA) where: Base-Base interactions energy: -319.864 where: short stacking energy: -144.848 Base-Backbone interact. energy: 1.089 local terms energy: -186.350460 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -412.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.093823 (E_RNA) where: Base-Base interactions energy: -254.288 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.551 local terms energy: -157.255309 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -363.846892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.846892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.846892 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -101.568 Base-Backbone interact. energy: -0.423 local terms energy: -146.517946 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -187.596269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.596269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.596269 (E_RNA) where: Base-Base interactions energy: -69.004 where: short stacking energy: -52.351 Base-Backbone interact. energy: -0.560 local terms energy: -118.031717 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -191.642883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.642883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.642883 (E_RNA) where: Base-Base interactions energy: -71.486 where: short stacking energy: -62.548 Base-Backbone interact. energy: -0.479 local terms energy: -119.678256 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -651.511755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.511755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.511755 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -181.211 Base-Backbone interact. energy: 0.524 local terms energy: -207.538176 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -644.267358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.267358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.267358 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -194.373 Base-Backbone interact. energy: -0.522 local terms energy: -218.201822 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -657.463737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.463737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.463737 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -198.037 Base-Backbone interact. energy: -1.174 local terms energy: -217.288214 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -64.028 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -607.357667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357667 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -180.180 Base-Backbone interact. energy: -0.400 local terms energy: -178.179286 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -571.353202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353202 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.449 local terms energy: -193.534930 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -49.565 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -515.495966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.495966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.495966 (E_RNA) where: Base-Base interactions energy: -326.458 where: short stacking energy: -150.824 Base-Backbone interact. energy: 0.442 local terms energy: -189.479837 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -393.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.717093 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -114.952 Base-Backbone interact. energy: -1.730 local terms energy: -147.720053 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -359.465322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.465322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.465322 (E_RNA) where: Base-Base interactions energy: -219.396 where: short stacking energy: -97.341 Base-Backbone interact. energy: 0.741 local terms energy: -140.809809 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -221.727599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.727599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.727599 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -63.579 Base-Backbone interact. energy: 1.154 local terms energy: -118.797868 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: 6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -167.905030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.905030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.905030 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -51.443 Base-Backbone interact. energy: 2.261 local terms energy: -108.491801 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -650.679904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.679904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.679904 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -198.084 Base-Backbone interact. energy: -0.233 local terms energy: -216.738028 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -651.564336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.564336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.564336 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -183.784 Base-Backbone interact. energy: -0.101 local terms energy: -217.917238 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -648.714966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.714966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.714966 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -189.020 Base-Backbone interact. energy: -0.142 local terms energy: -214.314370 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -580.912657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.912657 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.861 local terms energy: -180.819178 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -597.637973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637973 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -176.493 Base-Backbone interact. energy: -1.244 local terms energy: -192.428279 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -492.575907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.575907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.575907 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.204 local terms energy: -173.666317 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -377.757984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757984 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -108.199 Base-Backbone interact. energy: -1.887 local terms energy: -140.901938 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -381.990613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.990613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.990613 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.318 local terms energy: -158.223588 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -188.684750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.684750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.684750 (E_RNA) where: Base-Base interactions energy: -82.849 where: short stacking energy: -72.378 Base-Backbone interact. energy: -1.169 local terms energy: -104.667201 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -172.746826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.746826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.746826 (E_RNA) where: Base-Base interactions energy: -62.937 where: short stacking energy: -55.391 Base-Backbone interact. energy: 1.131 local terms energy: -110.940577 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -662.601295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.601295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.601295 (E_RNA) where: Base-Base interactions energy: -453.279 where: short stacking energy: -202.124 Base-Backbone interact. energy: -0.221 local terms energy: -209.102055 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -62.367 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -656.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.521807 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -192.294 Base-Backbone interact. energy: -0.318 local terms energy: -222.363137 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -57.824 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -635.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.806601 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.605 local terms energy: -199.701199 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.050000 Total energy: -600.758373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758373 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -189.025 Base-Backbone interact. energy: -0.185 local terms energy: -198.585048 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -575.396534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396534 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -167.660 Base-Backbone interact. energy: -1.342 local terms energy: -179.638609 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -509.950200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.950200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.950200 (E_RNA) where: Base-Base interactions energy: -336.992 where: short stacking energy: -155.257 Base-Backbone interact. energy: 2.414 local terms energy: -175.371721 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -405.436880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.436880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.436880 (E_RNA) where: Base-Base interactions energy: -242.166 where: short stacking energy: -120.529 Base-Backbone interact. energy: -1.410 local terms energy: -161.860559 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -370.092624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.092624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.092624 (E_RNA) where: Base-Base interactions energy: -212.935 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.519 local terms energy: -156.637937 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -206.989485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.989485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.989485 (E_RNA) where: Base-Base interactions energy: -72.751 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.925 local terms energy: -133.313270 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -172.543494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.543494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543494 (E_RNA) where: Base-Base interactions energy: -66.423 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.514 local terms energy: -105.606862 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -675.911410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.911410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.911410 (E_RNA) where: Base-Base interactions energy: -457.287 where: short stacking energy: -203.868 Base-Backbone interact. energy: -1.060 local terms energy: -217.564542 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -652.347666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.347666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.347666 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -195.513 Base-Backbone interact. energy: -1.023 local terms energy: -216.708033 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -637.217934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.217934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.217934 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -189.885 Base-Backbone interact. energy: -0.047 local terms energy: -196.699844 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -601.842236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842236 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.185 local terms energy: -204.080561 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.100000 Total energy: -572.452541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452541 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -164.497 Base-Backbone interact. energy: -1.225 local terms energy: -176.657891 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.935 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -484.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253292 (E_RNA) where: Base-Base interactions energy: -322.381 where: short stacking energy: -147.671 Base-Backbone interact. energy: 1.322 local terms energy: -163.194324 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -397.680082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.680082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680082 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -115.369 Base-Backbone interact. energy: -1.439 local terms energy: -160.617409 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -348.810403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.810403 (E_RNA) where: Base-Base interactions energy: -198.875 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.865 local terms energy: -149.070983 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -204.974128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.974128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.974128 (E_RNA) where: Base-Base interactions energy: -64.760 where: short stacking energy: -56.771 Base-Backbone interact. energy: -0.843 local terms energy: -139.371294 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -173.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.320948 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -60.435 Base-Backbone interact. energy: 0.890 local terms energy: -110.615333 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -668.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.349653 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -212.641 Base-Backbone interact. energy: -0.505 local terms energy: -220.567033 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -670.990480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.990480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.990480 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -207.198 Base-Backbone interact. energy: -0.298 local terms energy: -216.766764 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -62.564 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -632.721366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.721366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.721366 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -181.123 Base-Backbone interact. energy: -0.406 local terms energy: -204.286801 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -592.311609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311609 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.924 local terms energy: -195.721091 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.100000 Total energy: -593.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383946 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -180.345 Base-Backbone interact. energy: 0.811 local terms energy: -173.506785 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -519.147141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147141 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.228 local terms energy: -181.525334 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -382.668839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668839 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.441 local terms energy: -143.452872 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -358.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.765245 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -101.378 Base-Backbone interact. energy: 1.926 local terms energy: -140.149508 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -204.696037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.696037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.696037 (E_RNA) where: Base-Base interactions energy: -87.694 where: short stacking energy: -66.690 Base-Backbone interact. energy: 0.129 local terms energy: -117.131065 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -186.785791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.785791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.785791 (E_RNA) where: Base-Base interactions energy: -66.252 where: short stacking energy: -56.443 Base-Backbone interact. energy: 0.562 local terms energy: -121.096113 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -674.496770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.496770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.496770 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -212.380 Base-Backbone interact. energy: -0.152 local terms energy: -214.502583 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -658.812108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.812108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.812108 (E_RNA) where: Base-Base interactions energy: -451.706 where: short stacking energy: -208.477 Base-Backbone interact. energy: -0.409 local terms energy: -206.697521 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.000000 Total energy: -618.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.194837 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -177.602 Base-Backbone interact. energy: -0.258 local terms energy: -200.250592 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -634.675511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.675511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.675511 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -180.756 Base-Backbone interact. energy: -0.553 local terms energy: -209.811657 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -560.901031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901031 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -172.891 Base-Backbone interact. energy: -2.002 local terms energy: -176.573292 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -508.558215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.558215 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.059 local terms energy: -176.251611 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -364.641580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.641580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641580 (E_RNA) where: Base-Base interactions energy: -220.947 where: short stacking energy: -105.434 Base-Backbone interact. energy: 2.780 local terms energy: -146.474692 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -327.382058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.382058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.382058 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.024 local terms energy: -129.372577 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -15.117 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -188.739169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.739169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.739169 (E_RNA) where: Base-Base interactions energy: -62.236 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.850 local terms energy: -125.653153 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -165.096328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.096328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.096328 (E_RNA) where: Base-Base interactions energy: -61.572 where: short stacking energy: -54.097 Base-Backbone interact. energy: 0.199 local terms energy: -103.723769 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: 9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -674.012268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.012268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.012268 (E_RNA) where: Base-Base interactions energy: -462.427 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.144 local terms energy: -211.442027 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 0.950000 Total energy: -627.638311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.638311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.638311 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.277 local terms energy: -212.016384 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.000000 Total energy: -647.749559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.749559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.749559 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -180.367 Base-Backbone interact. energy: -1.545 local terms energy: -216.433707 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.050000 Total energy: -616.338944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338944 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -183.041 Base-Backbone interact. energy: 0.912 local terms energy: -184.865078 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -559.415516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.415516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.415516 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.264 local terms energy: -184.452134 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -509.661377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.661377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661377 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.097 local terms energy: -178.995349 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -440.875239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.875239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.875239 (E_RNA) where: Base-Base interactions energy: -277.536 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.089 local terms energy: -163.250494 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -362.933390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933390 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.811 local terms energy: -149.119074 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -181.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.637811 (E_RNA) where: Base-Base interactions energy: -55.300 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.606 local terms energy: -125.731498 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: 5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -178.113397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.113397 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -41.054 Base-Backbone interact. energy: -0.327 local terms energy: -116.792235 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -656.246802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.246802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.246802 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -203.766 Base-Backbone interact. energy: -0.247 local terms energy: -206.892655 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -633.025961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.025961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.025961 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.461 local terms energy: -200.572055 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -623.233656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.233656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.233656 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.659 local terms energy: -183.587363 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -630.778430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.778430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.778430 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -195.013 Base-Backbone interact. energy: -0.443 local terms energy: -195.950992 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -553.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955899 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.062 local terms energy: -171.218205 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -500.515887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515887 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -147.182 Base-Backbone interact. energy: 0.753 local terms energy: -177.526844 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -495.503541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503541 (E_RNA) where: Base-Base interactions energy: -327.260 where: short stacking energy: -156.791 Base-Backbone interact. energy: 1.147 local terms energy: -169.390886 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -370.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609951 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.041 local terms energy: -160.988485 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -177.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.715903 (E_RNA) where: Base-Base interactions energy: -67.571 where: short stacking energy: -50.890 Base-Backbone interact. energy: -0.984 local terms energy: -109.160835 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: 1.254 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -180.893079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.893079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.893079 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.371 local terms energy: -107.570723 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -672.141271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.141271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.141271 (E_RNA) where: Base-Base interactions energy: -459.159 where: short stacking energy: -205.424 Base-Backbone interact. energy: -0.517 local terms energy: -212.465823 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -642.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.416579 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -193.629 Base-Backbone interact. energy: -0.346 local terms energy: -206.729949 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -630.399470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.399470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.399470 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -185.746 Base-Backbone interact. energy: 0.570 local terms energy: -206.455303 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -639.509608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.509608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.509608 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -205.933 Base-Backbone interact. energy: -1.586 local terms energy: -187.825049 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.100000 Total energy: -556.687978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687978 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.303 local terms energy: -182.917941 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -528.204159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.204159 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.357 local terms energy: -174.593237 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -501.954096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.954096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954096 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.424 local terms energy: -189.263961 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -362.334075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.334075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.334075 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.461 local terms energy: -154.695140 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -191.518698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.518698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.518698 (E_RNA) where: Base-Base interactions energy: -83.025 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.621 local terms energy: -107.873031 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: 5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -175.097153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.097153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.097153 (E_RNA) where: Base-Base interactions energy: -65.256 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.373 local terms energy: -109.467835 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: 14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -643.461659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.461659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.461659 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -196.848 Base-Backbone interact. energy: -0.415 local terms energy: -204.807196 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 0.950000 Total energy: -668.276609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.276609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.276609 (E_RNA) where: Base-Base interactions energy: -455.740 where: short stacking energy: -211.762 Base-Backbone interact. energy: -0.499 local terms energy: -212.037860 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -643.887139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.887139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.887139 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -189.635 Base-Backbone interact. energy: 0.726 local terms energy: -205.036862 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -598.460209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460209 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -187.566 Base-Backbone interact. energy: -0.623 local terms energy: -192.870584 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -546.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.803962 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.093 local terms energy: -183.363744 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -41.879 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -532.948400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.948400 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.795 local terms energy: -201.504215 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -481.032019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.032019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.032019 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.311 local terms energy: -176.432760 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -341.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.352410 (E_RNA) where: Base-Base interactions energy: -208.058 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.266 local terms energy: -133.028895 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -19.111 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -188.091459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.091459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.091459 (E_RNA) where: Base-Base interactions energy: -53.639 where: short stacking energy: -48.215 Base-Backbone interact. energy: -0.573 local terms energy: -133.879800 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -2.581 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -186.047448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.047448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.047448 (E_RNA) where: Base-Base interactions energy: -75.099 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.622 local terms energy: -110.326651 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -644.277038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.277038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.277038 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.193 local terms energy: -216.751909 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 0.950000 Total energy: -661.420585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.420585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.420585 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -202.049 Base-Backbone interact. energy: -2.415 local terms energy: -216.600245 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -644.957294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.957294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.957294 (E_RNA) where: Base-Base interactions energy: -452.792 where: short stacking energy: -199.890 Base-Backbone interact. energy: 3.932 local terms energy: -196.097280 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -611.337297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337297 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.735 local terms energy: -199.150607 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -532.341517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.341517 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -146.354 Base-Backbone interact. energy: 0.539 local terms energy: -170.250086 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -511.785086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.785086 (E_RNA) where: Base-Base interactions energy: -334.458 where: short stacking energy: -171.732 Base-Backbone interact. energy: 0.427 local terms energy: -177.754074 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.497 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -498.012892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012892 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.536 local terms energy: -173.174285 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.799 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -329.209971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.209971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.209971 (E_RNA) where: Base-Base interactions energy: -196.470 where: short stacking energy: -93.661 Base-Backbone interact. energy: -2.671 local terms energy: -130.069146 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -13.935 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -200.061045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.061045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.061045 (E_RNA) where: Base-Base interactions energy: -74.950 where: short stacking energy: -45.684 Base-Backbone interact. energy: -0.756 local terms energy: -124.354534 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: 5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -175.266165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.266165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.266165 (E_RNA) where: Base-Base interactions energy: -77.966 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.811 local terms energy: -96.488791 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -676.611697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.611697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.611697 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -212.288 Base-Backbone interact. energy: -0.703 local terms energy: -210.402809 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -632.983971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.983971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.983971 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -192.433 Base-Backbone interact. energy: 0.560 local terms energy: -197.991806 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 1.000000 Total energy: -640.529681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.529681 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -192.025 Base-Backbone interact. energy: 0.008 local terms energy: -201.211437 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -621.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.274412 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -192.371 Base-Backbone interact. energy: -0.011 local terms energy: -206.606017 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -527.223432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223432 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -152.783 Base-Backbone interact. energy: 0.693 local terms energy: -187.238071 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -43.589 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -506.737124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.737124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.737124 (E_RNA) where: Base-Base interactions energy: -333.751 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.557 local terms energy: -172.429266 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -493.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.286513 (E_RNA) where: Base-Base interactions energy: -338.472 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.792 local terms energy: -154.022720 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -359.935432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935432 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -95.117 Base-Backbone interact. energy: 0.039 local terms energy: -154.224964 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -17.941 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -197.970021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.970021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.970021 (E_RNA) where: Base-Base interactions energy: -79.480 where: short stacking energy: -59.444 Base-Backbone interact. energy: -1.275 local terms energy: -117.215533 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -174.388562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.388562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.388562 (E_RNA) where: Base-Base interactions energy: -63.632 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.734 local terms energy: -110.022733 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: 3.792 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -675.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.393014 (E_RNA) where: Base-Base interactions energy: -461.851 where: short stacking energy: -204.979 Base-Backbone interact. energy: -0.063 local terms energy: -213.479428 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -646.193750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.193750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.193750 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.175 local terms energy: -212.686030 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -57.802 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -644.405107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.405107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.405107 (E_RNA) where: Base-Base interactions energy: -450.767 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.082 local terms energy: -193.556124 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -59.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -612.944936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.944936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.944936 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -198.311 Base-Backbone interact. energy: 1.070 local terms energy: -195.117548 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -539.178950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178950 (E_RNA) where: Base-Base interactions energy: -353.144 where: short stacking energy: -165.834 Base-Backbone interact. energy: 2.569 local terms energy: -188.603611 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -531.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.935036 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.308 local terms energy: -199.001381 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -440.026193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.026193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.026193 (E_RNA) where: Base-Base interactions energy: -279.066 where: short stacking energy: -121.084 Base-Backbone interact. energy: -1.113 local terms energy: -159.847128 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -358.082015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.082015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.082015 (E_RNA) where: Base-Base interactions energy: -220.232 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.280 local terms energy: -137.570010 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -201.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.532071 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -57.390 Base-Backbone interact. energy: -0.519 local terms energy: -138.014727 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -167.994256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.994256 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -37.319 Base-Backbone interact. energy: 0.618 local terms energy: -107.916747 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: 8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -659.712109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.712109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.712109 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.798 local terms energy: -211.851037 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -61.949 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -655.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.471085 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -193.464 Base-Backbone interact. energy: 0.061 local terms energy: -209.497220 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -630.752024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.752024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.752024 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -193.042 Base-Backbone interact. energy: -0.050 local terms energy: -209.859699 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -622.170506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.170506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.170506 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -191.699 Base-Backbone interact. energy: 1.282 local terms energy: -194.524778 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -526.068575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.068575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.068575 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.187 local terms energy: -183.371118 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -506.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522931 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.168 local terms energy: -166.086893 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -382.605595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.605595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.605595 (E_RNA) where: Base-Base interactions energy: -211.567 where: short stacking energy: -107.153 Base-Backbone interact. energy: -1.914 local terms energy: -169.125095 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -359.607147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.607147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.607147 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -98.987 Base-Backbone interact. energy: 2.471 local terms energy: -141.969833 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -238.561804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.561804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.561804 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.581 local terms energy: -104.181342 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -184.566443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.566443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.566443 (E_RNA) where: Base-Base interactions energy: -66.480 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.621 local terms energy: -117.465627 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: 0.220 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -676.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.186928 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -215.336 Base-Backbone interact. energy: 0.461 local terms energy: -217.785915 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -67.151 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -648.036515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.036515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.036515 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -198.012 Base-Backbone interact. energy: -0.013 local terms energy: -212.993284 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.000000 Total energy: -636.874628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.874628 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -186.999 Base-Backbone interact. energy: -1.820 local terms energy: -216.932930 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.050000 Total energy: -637.519583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.519583 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.426 local terms energy: -216.072227 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -550.020956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020956 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -158.987 Base-Backbone interact. energy: 0.640 local terms energy: -197.504757 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -589.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834482 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.121 local terms energy: -181.141420 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -382.597287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.597287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.597287 (E_RNA) where: Base-Base interactions energy: -221.342 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.181 local terms energy: -161.073976 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -369.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.596965 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -118.967 Base-Backbone interact. energy: 1.133 local terms energy: -146.328534 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -245.990379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.990379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.990379 (E_RNA) where: Base-Base interactions energy: -114.080 where: short stacking energy: -62.557 Base-Backbone interact. energy: -0.326 local terms energy: -131.584469 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -180.126661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.126661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126661 (E_RNA) where: Base-Base interactions energy: -65.751 where: short stacking energy: -56.852 Base-Backbone interact. energy: 0.711 local terms energy: -115.087112 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -655.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.933354 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -194.246 Base-Backbone interact. energy: 0.121 local terms energy: -213.429383 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -59.476 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -666.836845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.836845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.836845 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -202.380 Base-Backbone interact. energy: -0.369 local terms energy: -218.488946 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -631.173483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.173483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.173483 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -164.044 Base-Backbone interact. energy: -1.561 local terms energy: -209.400107 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.050000 Total energy: -612.642465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642465 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.574 local terms energy: -206.729635 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -55.365 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -551.422527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.422527 (E_RNA) where: Base-Base interactions energy: -364.068 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.179 local terms energy: -187.175896 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -546.945459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.945459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945459 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.446 local terms energy: -187.599390 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.200000 Total energy: -380.082568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.082568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082568 (E_RNA) where: Base-Base interactions energy: -231.472 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.241 local terms energy: -148.370208 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -362.869583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.869583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.869583 (E_RNA) where: Base-Base interactions energy: -219.389 where: short stacking energy: -117.184 Base-Backbone interact. energy: -1.043 local terms energy: -142.438117 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -251.506152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.506152 (E_RNA) where: Base-Base interactions energy: -116.693 where: short stacking energy: -70.774 Base-Backbone interact. energy: 0.598 local terms energy: -135.411680 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -176.781360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.781360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.781360 (E_RNA) where: Base-Base interactions energy: -59.219 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.485 local terms energy: -117.077341 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -679.893355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.893355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.893355 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -203.699 Base-Backbone interact. energy: -1.057 local terms energy: -211.368621 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 0.950000 Total energy: -669.141290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.141290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.141290 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -188.850 Base-Backbone interact. energy: -1.048 local terms energy: -225.869152 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -633.795858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.795858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.795858 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.418 local terms energy: -207.712620 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.050000 Total energy: -604.611318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611318 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -177.176 Base-Backbone interact. energy: -0.186 local terms energy: -197.831289 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -556.808365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808365 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.255 local terms energy: -179.239595 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -556.068345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068345 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.673 local terms energy: -172.281625 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -350.205478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.205478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.205478 (E_RNA) where: Base-Base interactions energy: -233.068 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.288 local terms energy: -116.848786 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -362.637987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.637987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.637987 (E_RNA) where: Base-Base interactions energy: -217.692 where: short stacking energy: -92.904 Base-Backbone interact. energy: 2.137 local terms energy: -147.083222 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -242.107309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107309 (E_RNA) where: Base-Base interactions energy: -112.986 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.330 local terms energy: -128.791864 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -165.820018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.820018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.820018 (E_RNA) where: Base-Base interactions energy: -53.861 where: short stacking energy: -47.013 Base-Backbone interact. energy: 3.708 local terms energy: -115.667259 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -658.873858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.873858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.873858 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -203.011 Base-Backbone interact. energy: -0.449 local terms energy: -215.523084 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -61.419 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: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -653.233812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.233812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.233812 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -192.456 Base-Backbone interact. energy: -0.100 local terms energy: -204.465640 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -636.191222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.191222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.191222 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -200.830 Base-Backbone interact. energy: -0.773 local terms energy: -190.931978 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -603.708689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708689 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -197.121 Base-Backbone interact. energy: -0.071 local terms energy: -190.614392 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.100000 Total energy: -575.366960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366960 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -168.675 Base-Backbone interact. energy: -1.380 local terms energy: -177.803748 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -505.078245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.078245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078245 (E_RNA) where: Base-Base interactions energy: -323.768 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.272 local terms energy: -181.038184 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -395.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757350 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -126.282 Base-Backbone interact. energy: 1.417 local terms energy: -137.149624 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -308.580728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.580728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580728 (E_RNA) where: Base-Base interactions energy: -194.585 where: short stacking energy: -89.304 Base-Backbone interact. energy: 0.213 local terms energy: -114.208224 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -264.749273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.749273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.749273 (E_RNA) where: Base-Base interactions energy: -149.099 where: short stacking energy: -72.404 Base-Backbone interact. energy: -1.796 local terms energy: -113.853911 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -164.288729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.288729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.288729 (E_RNA) where: Base-Base interactions energy: -64.753 where: short stacking energy: -62.242 Base-Backbone interact. energy: -1.889 local terms energy: -97.647465 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: 4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -669.699272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.699272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.699272 (E_RNA) where: Base-Base interactions energy: -449.676 where: short stacking energy: -204.873 Base-Backbone interact. energy: -0.666 local terms energy: -219.357795 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -658.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.163172 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -189.314 Base-Backbone interact. energy: -0.139 local terms energy: -217.506014 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -58.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -616.002254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.002254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.002254 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -177.855 Base-Backbone interact. energy: -0.923 local terms energy: -205.295816 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -611.927786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.927786 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -188.246 Base-Backbone interact. energy: -0.493 local terms energy: -213.922698 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -588.131663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.131663 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.068 local terms energy: -189.172326 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -506.584694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.584694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584694 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -170.348 Base-Backbone interact. energy: 0.420 local terms energy: -170.013448 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -428.960865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.960865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.960865 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.245 local terms energy: -162.377102 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -253.408890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.408890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.408890 (E_RNA) where: Base-Base interactions energy: -129.583 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.854 local terms energy: -122.971447 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -8.897 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -272.505775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.505775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.505775 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.827 local terms energy: -121.628287 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -169.042231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.042231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.042231 (E_RNA) where: Base-Base interactions energy: -53.053 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.271 local terms energy: -115.717467 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -668.519229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.519229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.519229 (E_RNA) where: Base-Base interactions energy: -452.744 where: short stacking energy: -203.957 Base-Backbone interact. energy: 0.149 local terms energy: -215.923861 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -55.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -667.736785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.736785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.736785 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -201.533 Base-Backbone interact. energy: -0.857 local terms energy: -223.539389 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -69.204 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: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -635.533793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.533793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.533793 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -189.880 Base-Backbone interact. energy: 1.216 local terms energy: -209.277999 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -613.716042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.716042 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -185.564 Base-Backbone interact. energy: 0.006 local terms energy: -196.006400 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.100000 Total energy: -581.870744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870744 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -165.925 Base-Backbone interact. energy: 0.180 local terms energy: -189.523748 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -47.365 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -491.022276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.022276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022276 (E_RNA) where: Base-Base interactions energy: -313.096 where: short stacking energy: -155.465 Base-Backbone interact. energy: -1.166 local terms energy: -176.760249 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -418.215771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.215771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.215771 (E_RNA) where: Base-Base interactions energy: -259.095 where: short stacking energy: -115.615 Base-Backbone interact. energy: 1.082 local terms energy: -160.202843 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -26.387 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -267.854712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.854712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.854712 (E_RNA) where: Base-Base interactions energy: -133.121 where: short stacking energy: -82.025 Base-Backbone interact. energy: 0.379 local terms energy: -135.113048 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -249.896235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.896235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.896235 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.462 local terms energy: -136.173027 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -10.291 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -180.499922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.499922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.499922 (E_RNA) where: Base-Base interactions energy: -59.185 where: short stacking energy: -48.629 Base-Backbone interact. energy: -1.099 local terms energy: -120.216144 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -2.852 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -665.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.344544 (E_RNA) where: Base-Base interactions energy: -452.344 where: short stacking energy: -191.464 Base-Backbone interact. energy: -0.351 local terms energy: -212.649623 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -657.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.437427 (E_RNA) where: Base-Base interactions energy: -458.299 where: short stacking energy: -210.673 Base-Backbone interact. energy: -0.095 local terms energy: -199.042696 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -56.698 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -625.845233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.845233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.845233 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -195.742 Base-Backbone interact. energy: -0.161 local terms energy: -207.345813 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.050000 Total energy: -608.718784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718784 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -192.746 Base-Backbone interact. energy: -0.439 local terms energy: -200.275137 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -580.038493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038493 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -176.105 Base-Backbone interact. energy: 0.081 local terms energy: -174.265488 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -466.686473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.686473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.686473 (E_RNA) where: Base-Base interactions energy: -293.125 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.477 local terms energy: -173.084645 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -384.983645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.983645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.983645 (E_RNA) where: Base-Base interactions energy: -224.111 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.823 local terms energy: -160.049491 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.250000 Total energy: -262.996934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.996934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.996934 (E_RNA) where: Base-Base interactions energy: -133.124 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.724 local terms energy: -129.148619 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -218.803202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.803202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.803202 (E_RNA) where: Base-Base interactions energy: -90.957 where: short stacking energy: -55.281 Base-Backbone interact. energy: 1.041 local terms energy: -128.886540 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -183.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.908471 (E_RNA) where: Base-Base interactions energy: -55.765 where: short stacking energy: -52.641 Base-Backbone interact. energy: 0.783 local terms energy: -128.926617 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -667.414780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.414780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.414780 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -200.007 Base-Backbone interact. energy: -0.007 local terms energy: -221.942278 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -666.158986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.158986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.158986 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -200.951 Base-Backbone interact. energy: -0.458 local terms energy: -218.695122 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.000000 Total energy: -630.936242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.936242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.936242 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -185.960 Base-Backbone interact. energy: -0.641 local terms energy: -210.014909 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -613.582376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582376 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.694 local terms energy: -211.675454 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -551.696282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696282 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.712 local terms energy: -166.000383 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -493.970017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.970017 (E_RNA) where: Base-Base interactions energy: -337.219 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.502 local terms energy: -156.248699 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -384.682714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.682714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.682714 (E_RNA) where: Base-Base interactions energy: -234.647 where: short stacking energy: -128.965 Base-Backbone interact. energy: 0.581 local terms energy: -150.615949 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -251.415363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.415363 (E_RNA) where: Base-Base interactions energy: -126.740 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.254 local terms energy: -124.421376 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -186.507673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.507673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.507673 (E_RNA) where: Base-Base interactions energy: -68.594 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.334 local terms energy: -117.579888 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -179.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.119410 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -53.968 Base-Backbone interact. energy: -0.849 local terms energy: -119.532818 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -666.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.299115 (E_RNA) where: Base-Base interactions energy: -458.000 where: short stacking energy: -200.033 Base-Backbone interact. energy: -0.610 local terms energy: -207.688845 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 0.950000 Total energy: -666.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.667610 (E_RNA) where: Base-Base interactions energy: -450.538 where: short stacking energy: -195.929 Base-Backbone interact. energy: 0.608 local terms energy: -216.737849 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.000000 Total energy: -628.162840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.162840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.162840 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -179.852 Base-Backbone interact. energy: -0.390 local terms energy: -208.569672 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -600.357579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357579 (E_RNA) where: Base-Base interactions energy: -405.654 where: short stacking energy: -187.792 Base-Backbone interact. energy: -0.471 local terms energy: -194.232193 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.979332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.979332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979332 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.825 local terms energy: -175.186667 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -487.112060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112060 (E_RNA) where: Base-Base interactions energy: -299.539 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.404 local terms energy: -187.169101 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -366.739505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.739505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.739505 (E_RNA) where: Base-Base interactions energy: -213.088 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.451 local terms energy: -153.200260 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.250000 Total energy: -265.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.540701 (E_RNA) where: Base-Base interactions energy: -126.124 where: short stacking energy: -78.983 Base-Backbone interact. energy: 0.182 local terms energy: -139.598060 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -183.822110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.822110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.822110 (E_RNA) where: Base-Base interactions energy: -80.118 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.504 local terms energy: -103.199575 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: 5.154 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -168.574326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.574326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.574326 (E_RNA) where: Base-Base interactions energy: -64.928 where: short stacking energy: -58.582 Base-Backbone interact. energy: 0.831 local terms energy: -104.477278 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -674.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.715831 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -203.385 Base-Backbone interact. energy: -1.275 local terms energy: -215.394232 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -656.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.366742 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -191.301 Base-Backbone interact. energy: -1.484 local terms energy: -217.268107 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -612.127653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.127653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.127653 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -195.846 Base-Backbone interact. energy: -1.021 local terms energy: -187.669836 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -618.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.715804 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.256 local terms energy: -203.484980 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -59.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -568.243125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243125 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -161.836 Base-Backbone interact. energy: 0.134 local terms energy: -171.434295 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -42.902 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -503.507087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.507087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507087 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.590 local terms energy: -182.448320 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -368.755777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755777 (E_RNA) where: Base-Base interactions energy: -218.540 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.965 local terms energy: -149.251508 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -283.773438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.773438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.773438 (E_RNA) where: Base-Base interactions energy: -138.586 where: short stacking energy: -68.544 Base-Backbone interact. energy: -1.331 local terms energy: -143.856290 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -202.283472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.283472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.283472 (E_RNA) where: Base-Base interactions energy: -82.202 where: short stacking energy: -55.160 Base-Backbone interact. energy: 4.624 local terms energy: -124.705242 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -208.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384404 (E_RNA) where: Base-Base interactions energy: -93.542 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.615 local terms energy: -114.228076 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -673.671389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.671389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.671389 (E_RNA) where: Base-Base interactions energy: -462.264 where: short stacking energy: -212.687 Base-Backbone interact. energy: -0.116 local terms energy: -211.291499 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -645.255551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.255551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.255551 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -197.964 Base-Backbone interact. energy: -0.364 local terms energy: -205.897858 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -602.803330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.803330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803330 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -188.254 Base-Backbone interact. energy: -0.317 local terms energy: -198.671554 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -623.550495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.550495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.550495 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -189.308 Base-Backbone interact. energy: -2.234 local terms energy: -203.413069 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -584.089427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089427 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -159.521 Base-Backbone interact. energy: -2.132 local terms energy: -185.895173 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -508.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452049 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.345 local terms energy: -184.215184 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.599 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -367.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.342444 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -124.354 Base-Backbone interact. energy: -0.487 local terms energy: -132.281730 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -314.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.439398 (E_RNA) where: Base-Base interactions energy: -181.217 where: short stacking energy: -85.375 Base-Backbone interact. energy: -1.541 local terms energy: -131.681013 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -209.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.387049 (E_RNA) where: Base-Base interactions energy: -87.312 where: short stacking energy: -69.532 Base-Backbone interact. energy: 1.068 local terms energy: -123.142775 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -171.887427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.887427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.887427 (E_RNA) where: Base-Base interactions energy: -64.049 where: short stacking energy: -48.212 Base-Backbone interact. energy: -0.619 local terms energy: -107.219620 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: 3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -671.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.820345 (E_RNA) where: Base-Base interactions energy: -456.107 where: short stacking energy: -212.580 Base-Backbone interact. energy: -0.220 local terms energy: -215.493773 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -649.876068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.876068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.876068 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -185.542 Base-Backbone interact. energy: 0.729 local terms energy: -207.570383 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -637.632019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.632019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.632019 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -194.235 Base-Backbone interact. energy: -0.784 local terms energy: -205.336523 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -628.693145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.693145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.693145 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -193.532 Base-Backbone interact. energy: 2.756 local terms energy: -197.929664 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -555.674034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674034 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -162.780 Base-Backbone interact. energy: 0.289 local terms energy: -183.889267 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -497.507611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.507611 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -144.024 Base-Backbone interact. energy: 1.644 local terms energy: -184.469569 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -408.476813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.476813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.476813 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.246 local terms energy: -164.460591 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -32.062 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: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -361.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.545077 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -107.072 Base-Backbone interact. energy: 0.175 local terms energy: -142.973492 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -222.864738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864738 (E_RNA) where: Base-Base interactions energy: -95.741 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.790 local terms energy: -126.333346 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -198.093380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.093380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.093380 (E_RNA) where: Base-Base interactions energy: -79.125 where: short stacking energy: -51.647 Base-Backbone interact. energy: -0.381 local terms energy: -118.586815 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -668.851228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.851228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.851228 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.447 local terms energy: -214.353163 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -663.453967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.453967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.453967 (E_RNA) where: Base-Base interactions energy: -462.390 where: short stacking energy: -185.868 Base-Backbone interact. energy: -0.743 local terms energy: -200.321668 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -641.365406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.365406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.365406 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.139 local terms energy: -203.586849 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -617.630248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.630248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.630248 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -182.315 Base-Backbone interact. energy: 0.471 local terms energy: -196.010208 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.100000 Total energy: -571.516891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516891 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.467 local terms energy: -181.450857 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -485.471362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.471362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.471362 (E_RNA) where: Base-Base interactions energy: -303.709 where: short stacking energy: -139.977 Base-Backbone interact. energy: -1.107 local terms energy: -180.655255 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -387.943581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.943581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.943581 (E_RNA) where: Base-Base interactions energy: -248.796 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.778 local terms energy: -138.370293 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.250000 Total energy: -361.571035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.571035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.571035 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -113.110 Base-Backbone interact. energy: 0.095 local terms energy: -150.265790 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -25.935 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -189.564812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.564812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.564812 (E_RNA) where: Base-Base interactions energy: -81.393 where: short stacking energy: -31.297 Base-Backbone interact. energy: 2.264 local terms energy: -110.436182 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: 8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -165.821039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.821039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.821039 (E_RNA) where: Base-Base interactions energy: -64.266 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.478 local terms energy: -101.077638 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -684.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.129884 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -198.075 Base-Backbone interact. energy: -0.493 local terms energy: -222.993629 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -654.170630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.170630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.170630 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -188.370 Base-Backbone interact. energy: -2.274 local terms energy: -216.574069 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -60.042 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.000000 Total energy: -635.588844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.588844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.588844 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -191.714 Base-Backbone interact. energy: -0.058 local terms energy: -214.568568 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -63.852 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -609.981327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.981327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.981327 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -177.881 Base-Backbone interact. energy: -0.134 local terms energy: -184.891458 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.943325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943325 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.170 local terms energy: -187.136647 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -492.209438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.209438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.209438 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.679 local terms energy: -179.566602 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -383.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383999 (E_RNA) where: Base-Base interactions energy: -231.168 where: short stacking energy: -113.700 Base-Backbone interact. energy: 0.030 local terms energy: -152.245580 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -390.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.304761 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -128.040 Base-Backbone interact. energy: -1.486 local terms energy: -140.578012 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -212.941566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.941566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.941566 (E_RNA) where: Base-Base interactions energy: -90.012 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.520 local terms energy: -122.409859 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -173.842571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.842571 (E_RNA) where: Base-Base interactions energy: -62.926 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.750 local terms energy: -110.166808 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: 1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -671.867223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.867223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.867223 (E_RNA) where: Base-Base interactions energy: -459.184 where: short stacking energy: -206.528 Base-Backbone interact. energy: -0.025 local terms energy: -212.658326 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -643.031367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.031367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.031367 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.449 local terms energy: -211.315025 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -652.608411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.608411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.608411 (E_RNA) where: Base-Base interactions energy: -455.521 where: short stacking energy: -210.294 Base-Backbone interact. energy: 1.098 local terms energy: -198.185596 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -610.077212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.077212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077212 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -192.769 Base-Backbone interact. energy: -0.347 local terms energy: -196.063831 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -60.822 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -563.639076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639076 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -153.631 Base-Backbone interact. energy: -1.502 local terms energy: -182.941485 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -502.362637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.362637 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.342 local terms energy: -186.380396 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -48.062 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -381.078202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078202 (E_RNA) where: Base-Base interactions energy: -218.099 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.189 local terms energy: -162.790195 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -368.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203023 (E_RNA) where: Base-Base interactions energy: -213.733 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.624 local terms energy: -153.845906 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -187.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.239688 (E_RNA) where: Base-Base interactions energy: -62.709 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.961 local terms energy: -123.569445 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -190.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.787822 (E_RNA) where: Base-Base interactions energy: -73.576 where: short stacking energy: -68.395 Base-Backbone interact. energy: 3.631 local terms energy: -120.842880 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -4.254 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: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -671.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063120 (E_RNA) where: Base-Base interactions energy: -457.575 where: short stacking energy: -202.539 Base-Backbone interact. energy: -1.238 local terms energy: -212.249702 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -662.412261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.412261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.412261 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -205.167 Base-Backbone interact. energy: -0.562 local terms energy: -219.034419 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -646.868711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.868711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.868711 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -187.790 Base-Backbone interact. energy: -0.112 local terms energy: -214.533855 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -624.236404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.236404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.236404 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -189.782 Base-Backbone interact. energy: -0.196 local terms energy: -213.599047 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -589.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.686551 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.868 local terms energy: -190.868442 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -572.606275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.606275 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.345 local terms energy: -196.953568 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -422.611758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.611758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.611758 (E_RNA) where: Base-Base interactions energy: -260.478 where: short stacking energy: -140.586 Base-Backbone interact. energy: 0.799 local terms energy: -162.932984 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -381.842016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842016 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -112.792 Base-Backbone interact. energy: -1.375 local terms energy: -141.825544 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -194.522972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.522972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.522972 (E_RNA) where: Base-Base interactions energy: -66.383 where: short stacking energy: -56.745 Base-Backbone interact. energy: 0.056 local terms energy: -128.196316 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -168.809119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.809119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.809119 (E_RNA) where: Base-Base interactions energy: -60.610 where: short stacking energy: -49.414 Base-Backbone interact. energy: 0.452 local terms energy: -108.651238 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -680.540991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.540991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.540991 (E_RNA) where: Base-Base interactions energy: -470.430 where: short stacking energy: -215.459 Base-Backbone interact. energy: -0.030 local terms energy: -210.081171 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 0.950000 Total energy: -649.644076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.644076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.644076 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -193.248 Base-Backbone interact. energy: -0.525 local terms energy: -207.237157 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -634.156612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.156612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.156612 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -183.225 Base-Backbone interact. energy: -0.102 local terms energy: -210.513967 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -62.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -614.843522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.843522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.843522 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -179.301 Base-Backbone interact. energy: -2.167 local terms energy: -195.945084 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -594.008498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008498 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.235 local terms energy: -200.672706 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -547.157801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157801 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -185.518 Base-Backbone interact. energy: 0.420 local terms energy: -173.347974 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -395.537770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.537770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537770 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -117.301 Base-Backbone interact. energy: -1.359 local terms energy: -145.002008 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -363.157422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157422 (E_RNA) where: Base-Base interactions energy: -209.410 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.731 local terms energy: -153.017279 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -189.397128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.397128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397128 (E_RNA) where: Base-Base interactions energy: -73.261 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.001 local terms energy: -116.134578 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -236.081804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.081804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.081804 (E_RNA) where: Base-Base interactions energy: -119.298 where: short stacking energy: -71.078 Base-Backbone interact. energy: 1.674 local terms energy: -118.458008 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.258 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -668.024004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.024004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.024004 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.347 local terms energy: -223.342597 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -670.389072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.389072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.389072 (E_RNA) where: Base-Base interactions energy: -457.795 where: short stacking energy: -213.477 Base-Backbone interact. energy: -0.187 local terms energy: -212.406871 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -65.589 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -621.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.300288 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -179.362 Base-Backbone interact. energy: -0.432 local terms energy: -189.901621 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -625.046757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.046757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.046757 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -189.002 Base-Backbone interact. energy: 2.881 local terms energy: -195.857553 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -598.197193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197193 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.098 local terms energy: -197.068898 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -497.158763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158763 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -162.102 Base-Backbone interact. energy: -1.539 local terms energy: -190.783537 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -372.446635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446635 (E_RNA) where: Base-Base interactions energy: -223.849 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.696 local terms energy: -147.902107 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -367.077945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.077945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.077945 (E_RNA) where: Base-Base interactions energy: -243.435 where: short stacking energy: -102.185 Base-Backbone interact. energy: 0.697 local terms energy: -124.339700 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -252.852552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.852552 (E_RNA) where: Base-Base interactions energy: -129.755 where: short stacking energy: -61.915 Base-Backbone interact. energy: -2.398 local terms energy: -120.700107 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -183.637638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.637638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.637638 (E_RNA) where: Base-Base interactions energy: -67.370 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.924 local terms energy: -115.343595 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -684.180767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.180767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.180767 (E_RNA) where: Base-Base interactions energy: -462.857 where: short stacking energy: -205.904 Base-Backbone interact. energy: 0.367 local terms energy: -221.690952 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -659.781003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.781003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.781003 (E_RNA) where: Base-Base interactions energy: -453.753 where: short stacking energy: -202.425 Base-Backbone interact. energy: 0.509 local terms energy: -206.537003 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -620.477791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.477791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.477791 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -186.083 Base-Backbone interact. energy: -2.943 local terms energy: -199.016439 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.050000 Total energy: -618.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.565271 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -175.529 Base-Backbone interact. energy: -2.658 local terms energy: -202.862425 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.100000 Total energy: -623.389224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.389224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.389224 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -175.195 Base-Backbone interact. energy: 2.534 local terms energy: -201.376546 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -511.592360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.592360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.592360 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -167.650 Base-Backbone interact. energy: -1.814 local terms energy: -168.868249 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -373.101544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.101544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.101544 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.544 local terms energy: -144.027810 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -363.395982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395982 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.529 local terms energy: -133.360718 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -255.165083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.165083 (E_RNA) where: Base-Base interactions energy: -148.774 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.525 local terms energy: -105.865961 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.344 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -166.621367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.621367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.621367 (E_RNA) where: Base-Base interactions energy: -56.955 where: short stacking energy: -47.184 Base-Backbone interact. energy: -0.693 local terms energy: -108.974021 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -689.745505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.745505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.745505 (E_RNA) where: Base-Base interactions energy: -461.072 where: short stacking energy: -204.314 Base-Backbone interact. energy: -0.011 local terms energy: -228.663151 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -656.765526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.765526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.765526 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -190.104 Base-Backbone interact. energy: -0.129 local terms energy: -215.238311 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -617.843540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.843540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.843540 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -178.245 Base-Backbone interact. energy: -0.469 local terms energy: -201.729572 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -596.283034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283034 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -179.399 Base-Backbone interact. energy: -0.237 local terms energy: -186.263326 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -578.839548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839548 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -163.510 Base-Backbone interact. energy: 0.189 local terms energy: -191.487545 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -511.319677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.319677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.319677 (E_RNA) where: Base-Base interactions energy: -341.925 where: short stacking energy: -154.213 Base-Backbone interact. energy: -1.890 local terms energy: -167.504377 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -441.456885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.456885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.456885 (E_RNA) where: Base-Base interactions energy: -300.282 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.464 local terms energy: -140.710302 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.250000 Total energy: -356.091022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.091022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.091022 (E_RNA) where: Base-Base interactions energy: -207.571 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.702 local terms energy: -147.818609 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -264.125253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.125253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.125253 (E_RNA) where: Base-Base interactions energy: -143.245 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.659 local terms energy: -120.221237 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -163.121488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.121488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.121488 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -43.453 Base-Backbone interact. energy: 0.653 local terms energy: -96.064759 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: 10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -683.982291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.982291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.982291 (E_RNA) where: Base-Base interactions energy: -461.679 where: short stacking energy: -207.307 Base-Backbone interact. energy: -0.742 local terms energy: -221.560552 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -68.196 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -646.707543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.707543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.707543 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -186.178 Base-Backbone interact. energy: -0.149 local terms energy: -204.071195 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -603.479698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479698 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -179.181 Base-Backbone interact. energy: 0.098 local terms energy: -197.416812 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -612.459245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.459245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.459245 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -172.792 Base-Backbone interact. energy: 0.151 local terms energy: -183.357958 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -592.986611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986611 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -198.605 Base-Backbone interact. energy: -0.348 local terms energy: -181.800924 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -458.050925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.050925 (E_RNA) where: Base-Base interactions energy: -283.220 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.249 local terms energy: -174.581967 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -489.718841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.718841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.718841 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.306 local terms energy: -176.354705 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -48.476 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -355.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436737 (E_RNA) where: Base-Base interactions energy: -219.262 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.405 local terms energy: -135.769381 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -283.979782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.979782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.979782 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.599 local terms energy: -126.932329 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -175.135857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.135857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.135857 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -43.825 Base-Backbone interact. energy: 2.570 local terms energy: -116.764922 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: 5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -677.833507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.833507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.833507 (E_RNA) where: Base-Base interactions energy: -453.551 where: short stacking energy: -214.132 Base-Backbone interact. energy: -0.596 local terms energy: -223.686362 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -647.952293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.952293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.952293 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -194.365 Base-Backbone interact. energy: 1.047 local terms energy: -202.971949 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -631.043005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.043005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.043005 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -197.414 Base-Backbone interact. energy: -0.114 local terms energy: -190.506090 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -592.713364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713364 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.558 local terms energy: -184.405985 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.100000 Total energy: -585.162740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162740 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -172.701 Base-Backbone interact. energy: 0.668 local terms energy: -200.797647 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -462.342870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.342870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.342870 (E_RNA) where: Base-Base interactions energy: -293.703 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.138 local terms energy: -168.501424 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -474.946010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946010 (E_RNA) where: Base-Base interactions energy: -305.581 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.513 local terms energy: -168.852694 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -347.583645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.583645 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -97.357 Base-Backbone interact. energy: 1.747 local terms energy: -149.991064 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -272.414199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.414199 (E_RNA) where: Base-Base interactions energy: -150.164 where: short stacking energy: -97.786 Base-Backbone interact. energy: 2.202 local terms energy: -124.451868 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -186.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.444959 (E_RNA) where: Base-Base interactions energy: -56.714 where: short stacking energy: -41.178 Base-Backbone interact. energy: -2.164 local terms energy: -127.566843 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -686.313212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.313212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.313212 (E_RNA) where: Base-Base interactions energy: -473.828 where: short stacking energy: -215.442 Base-Backbone interact. energy: -0.352 local terms energy: -212.133347 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -657.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.836983 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -186.658 Base-Backbone interact. energy: -1.547 local terms energy: -217.771596 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -621.401538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.401538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.401538 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -193.970 Base-Backbone interact. energy: -0.642 local terms energy: -201.325742 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -619.717180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.717180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.717180 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -182.703 Base-Backbone interact. energy: 2.777 local terms energy: -199.003927 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -576.935139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935139 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -161.146 Base-Backbone interact. energy: -1.062 local terms energy: -185.735896 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -477.223346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.223346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.223346 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.662 local terms energy: -150.572511 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -490.381781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.381781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.381781 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.125 local terms energy: -175.188805 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (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: 483 Temperature: 1.250000 Total energy: -374.907358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.907358 (E_RNA) where: Base-Base interactions energy: -227.150 where: short stacking energy: -97.838 Base-Backbone interact. energy: 0.514 local terms energy: -148.271908 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -20.798 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -252.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.984375 (E_RNA) where: Base-Base interactions energy: -124.367 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.740 local terms energy: -127.877970 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -177.580591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.580591 (E_RNA) where: Base-Base interactions energy: -60.970 where: short stacking energy: -39.940 Base-Backbone interact. energy: -1.214 local terms energy: -115.396425 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: 5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -664.974530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.974530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.974530 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -205.501 Base-Backbone interact. energy: -0.205 local terms energy: -222.156780 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -651.864130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.864130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.864130 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -205.551 Base-Backbone interact. energy: -0.123 local terms energy: -207.817373 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -622.502236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.502236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.502236 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -181.772 Base-Backbone interact. energy: -1.167 local terms energy: -200.016789 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -608.674927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.674927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674927 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -184.635 Base-Backbone interact. energy: -0.161 local terms energy: -199.418087 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.100000 Total energy: -588.751417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751417 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -168.346 Base-Backbone interact. energy: 0.201 local terms energy: -181.184122 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -44.365 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -498.561267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.561267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561267 (E_RNA) where: Base-Base interactions energy: -319.033 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.887 local terms energy: -178.641720 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -489.853452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.853452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853452 (E_RNA) where: Base-Base interactions energy: -320.883 where: short stacking energy: -155.792 Base-Backbone interact. energy: 1.876 local terms energy: -170.846051 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.250000 Total energy: -368.134019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.134019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.134019 (E_RNA) where: Base-Base interactions energy: -214.412 where: short stacking energy: -118.372 Base-Backbone interact. energy: -0.255 local terms energy: -153.467003 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -29.406 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -264.557577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.557577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.557577 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -84.678 Base-Backbone interact. energy: -2.800 local terms energy: -117.395385 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -6.167 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -168.225696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.225696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.225696 (E_RNA) where: Base-Base interactions energy: -54.288 where: short stacking energy: -53.310 Base-Backbone interact. energy: 0.669 local terms energy: -114.607333 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -667.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.942624 (E_RNA) where: Base-Base interactions energy: -456.172 where: short stacking energy: -209.229 Base-Backbone interact. energy: -0.269 local terms energy: -211.501270 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -661.051809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.051809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.051809 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -199.354 Base-Backbone interact. energy: -1.758 local terms energy: -213.865613 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -630.914391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.914391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.914391 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.043 local terms energy: -208.113945 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -62.902 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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -621.559674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.559674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.559674 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -195.173 Base-Backbone interact. energy: -0.137 local terms energy: -203.692814 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -63.291 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: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -569.336887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336887 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.542 local terms energy: -178.571334 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -510.813232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813232 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -165.084 Base-Backbone interact. energy: 0.220 local terms energy: -175.580096 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -476.353082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353082 (E_RNA) where: Base-Base interactions energy: -300.812 where: short stacking energy: -130.029 Base-Backbone interact. energy: -0.790 local terms energy: -174.750333 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.250000 Total energy: -366.145436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.145436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.145436 (E_RNA) where: Base-Base interactions energy: -223.282 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.778 local terms energy: -142.085677 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -268.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.877952 (E_RNA) where: Base-Base interactions energy: -127.325 where: short stacking energy: -95.307 Base-Backbone interact. energy: 0.227 local terms energy: -141.779482 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -206.629395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629395 (E_RNA) where: Base-Base interactions energy: -88.200 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.479 local terms energy: -117.950067 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -668.946971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.946971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.946971 (E_RNA) where: Base-Base interactions energy: -451.623 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.174 local terms energy: -217.149431 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -675.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.895315 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -212.586 Base-Backbone interact. energy: -0.484 local terms energy: -219.979138 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -614.628252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628252 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.051 local terms energy: -207.871385 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -593.416478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416478 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -175.617 Base-Backbone interact. energy: 0.692 local terms energy: -181.784930 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -562.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346806 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -163.743 Base-Backbone interact. energy: -1.413 local terms energy: -170.759342 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -502.080898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.080898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080898 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.752 local terms energy: -165.630553 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -389.607435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.607435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.607435 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -116.033 Base-Backbone interact. energy: -1.381 local terms energy: -148.331447 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -376.443788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.443788 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -108.541 Base-Backbone interact. energy: -1.705 local terms energy: -154.729216 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -23.752 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -300.447723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.447723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.447723 (E_RNA) where: Base-Base interactions energy: -162.401 where: short stacking energy: -92.822 Base-Backbone interact. energy: -1.358 local terms energy: -136.688355 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -159.709234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.709234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.709234 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -45.804 Base-Backbone interact. energy: 3.410 local terms energy: -107.872624 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -663.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.893124 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -194.220 Base-Backbone interact. energy: -0.496 local terms energy: -226.485586 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -673.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.832126 (E_RNA) where: Base-Base interactions energy: -460.163 where: short stacking energy: -213.831 Base-Backbone interact. energy: -0.541 local terms energy: -213.128144 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -613.349709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.349709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349709 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -186.831 Base-Backbone interact. energy: -0.756 local terms energy: -197.608848 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.050000 Total energy: -611.106673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.106673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.106673 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -187.222 Base-Backbone interact. energy: -0.351 local terms energy: -202.792593 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -59.167 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: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -573.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523943 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.253 local terms energy: -183.326036 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -511.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426041 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -167.508 Base-Backbone interact. energy: -1.466 local terms energy: -173.273606 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -383.081679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081679 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.775 local terms energy: -159.680160 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.250000 Total energy: -361.126147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.126147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.126147 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -112.452 Base-Backbone interact. energy: 1.027 local terms energy: -156.103604 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -274.686965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.686965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.686965 (E_RNA) where: Base-Base interactions energy: -153.914 where: short stacking energy: -75.355 Base-Backbone interact. energy: 3.623 local terms energy: -124.395379 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -15.535 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -161.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.358163 (E_RNA) where: Base-Base interactions energy: -54.232 where: short stacking energy: -53.941 Base-Backbone interact. energy: 0.423 local terms energy: -107.549153 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -675.919312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.919312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.919312 (E_RNA) where: Base-Base interactions energy: -453.478 where: short stacking energy: -206.878 Base-Backbone interact. energy: -0.586 local terms energy: -221.855301 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 0.000 (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: 488 Temperature: 0.950000 Total energy: -655.505063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.505063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.505063 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -190.658 Base-Backbone interact. energy: -0.517 local terms energy: -210.281635 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -651.495526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.495526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.495526 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -201.823 Base-Backbone interact. energy: -0.272 local terms energy: -216.622316 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -598.842468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842468 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.177 local terms energy: -184.555855 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -54.039 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -560.404718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404718 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.622 local terms energy: -180.474469 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -513.277847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.277847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.277847 (E_RNA) where: Base-Base interactions energy: -326.986 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.067 local terms energy: -186.224808 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -408.894033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.894033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.894033 (E_RNA) where: Base-Base interactions energy: -257.044 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.524 local terms energy: -151.326329 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -335.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.793554 (E_RNA) where: Base-Base interactions energy: -205.904 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.364 local terms energy: -129.525568 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -288.772258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.772258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.772258 (E_RNA) where: Base-Base interactions energy: -163.299 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.421 local terms energy: -125.051338 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -3.905 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -180.588474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.588474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588474 (E_RNA) where: Base-Base interactions energy: -75.878 where: short stacking energy: -53.275 Base-Backbone interact. energy: 0.901 local terms energy: -105.611919 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -671.034159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.034159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.034159 (E_RNA) where: Base-Base interactions energy: -452.619 where: short stacking energy: -202.275 Base-Backbone interact. energy: -0.117 local terms energy: -218.297909 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -63.792 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -645.087210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.087210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.087210 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -201.643 Base-Backbone interact. energy: -0.424 local terms energy: -212.567966 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -64.951 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -640.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.551307 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -194.491 Base-Backbone interact. energy: 2.170 local terms energy: -209.072927 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -60.151 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -599.438485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438485 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.823 local terms energy: -191.337122 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -585.681282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681282 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.157 local terms energy: -187.918911 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -382.098210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.098210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.098210 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -105.593 Base-Backbone interact. energy: -1.456 local terms energy: -153.349746 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -478.703153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703153 (E_RNA) where: Base-Base interactions energy: -320.846 where: short stacking energy: -154.597 Base-Backbone interact. energy: 0.299 local terms energy: -158.155966 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -309.690679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.690679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.690679 (E_RNA) where: Base-Base interactions energy: -170.049 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.287 local terms energy: -139.354711 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -341.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.358550 (E_RNA) where: Base-Base interactions energy: -194.257 where: short stacking energy: -108.323 Base-Backbone interact. energy: 1.463 local terms energy: -148.563937 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -165.748414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.748414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.748414 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -49.696 Base-Backbone interact. energy: -0.105 local terms energy: -110.085347 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: 2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -671.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.599813 (E_RNA) where: Base-Base interactions energy: -453.042 where: short stacking energy: -201.194 Base-Backbone interact. energy: -0.106 local terms energy: -218.452245 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 0.950000 Total energy: -650.417986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.417986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.417986 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -202.915 Base-Backbone interact. energy: -0.334 local terms energy: -220.105301 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -642.057234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.057234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.057234 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -195.423 Base-Backbone interact. energy: -0.237 local terms energy: -199.052638 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -625.633642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.633642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.633642 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -199.834 Base-Backbone interact. energy: 0.984 local terms energy: -197.308892 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -596.404661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404661 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -181.503 Base-Backbone interact. energy: 0.318 local terms energy: -185.967821 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -412.441280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.441280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.441280 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -123.070 Base-Backbone interact. energy: -1.072 local terms energy: -147.209689 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -492.911572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911572 (E_RNA) where: Base-Base interactions energy: -315.228 where: short stacking energy: -137.952 Base-Backbone interact. energy: -0.360 local terms energy: -177.323756 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -312.139598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.139598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.139598 (E_RNA) where: Base-Base interactions energy: -159.879 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.792 local terms energy: -151.468576 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -289.063244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.063244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.063244 (E_RNA) where: Base-Base interactions energy: -167.198 where: short stacking energy: -85.569 Base-Backbone interact. energy: 3.351 local terms energy: -125.216817 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -185.315681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.315681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.315681 (E_RNA) where: Base-Base interactions energy: -65.947 where: short stacking energy: -49.359 Base-Backbone interact. energy: 1.934 local terms energy: -121.302749 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -674.465538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.465538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.465538 (E_RNA) where: Base-Base interactions energy: -459.352 where: short stacking energy: -210.657 Base-Backbone interact. energy: -1.090 local terms energy: -214.023562 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 0.950000 Total energy: -650.717917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.717917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.717917 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -200.719 Base-Backbone interact. energy: -0.024 local terms energy: -213.961777 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -620.858178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.858178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.858178 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -179.160 Base-Backbone interact. energy: -0.161 local terms energy: -186.554719 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -617.307289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.307289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.307289 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -183.795 Base-Backbone interact. energy: -0.224 local terms energy: -204.217930 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -580.637166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637166 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.145 local terms energy: -190.598567 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -510.609259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.609259 (E_RNA) where: Base-Base interactions energy: -339.456 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.359 local terms energy: -170.794169 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -40.489 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -398.030317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.030317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.030317 (E_RNA) where: Base-Base interactions energy: -243.813 where: short stacking energy: -112.113 Base-Backbone interact. energy: 0.990 local terms energy: -155.207992 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -314.715279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715279 (E_RNA) where: Base-Base interactions energy: -178.102 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.373 local terms energy: -136.241057 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -254.080364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.080364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.080364 (E_RNA) where: Base-Base interactions energy: -125.333 where: short stacking energy: -65.277 Base-Backbone interact. energy: -0.807 local terms energy: -127.940083 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -173.193236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.193236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.193236 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -55.122 Base-Backbone interact. energy: 0.557 local terms energy: -113.172647 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -677.492414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.492414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.492414 (E_RNA) where: Base-Base interactions energy: -458.146 where: short stacking energy: -200.172 Base-Backbone interact. energy: -1.178 local terms energy: -218.168037 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 0.950000 Total energy: -649.173046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.173046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.173046 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -185.409 Base-Backbone interact. energy: -0.725 local terms energy: -210.717490 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -636.461175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.461175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.461175 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -186.458 Base-Backbone interact. energy: -1.387 local terms energy: -203.253170 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -58.951 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -636.439615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.439615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.439615 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -186.590 Base-Backbone interact. energy: -0.196 local terms energy: -204.402370 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -57.589 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: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -558.639392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639392 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.947 local terms energy: -182.589907 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -503.211893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.211893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.211893 (E_RNA) where: Base-Base interactions energy: -321.938 where: short stacking energy: -155.009 Base-Backbone interact. energy: -1.168 local terms energy: -180.105924 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -394.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331380 (E_RNA) where: Base-Base interactions energy: -233.312 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.709 local terms energy: -160.310121 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -326.374185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.374185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.374185 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -89.502 Base-Backbone interact. energy: 0.042 local terms energy: -137.647997 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -249.318834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.318834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.318834 (E_RNA) where: Base-Base interactions energy: -118.026 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.676 local terms energy: -130.617596 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -166.066668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.066668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.066668 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -42.920 Base-Backbone interact. energy: 1.174 local terms energy: -112.925030 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -675.374726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.374726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.374726 (E_RNA) where: Base-Base interactions energy: -452.514 where: short stacking energy: -207.646 Base-Backbone interact. energy: -0.194 local terms energy: -222.667303 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 0.950000 Total energy: -643.591189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.591189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.591189 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -185.208 Base-Backbone interact. energy: -1.742 local terms energy: -206.637314 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -617.807854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.807854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807854 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -182.475 Base-Backbone interact. energy: -0.138 local terms energy: -207.328311 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 1.050000 Total energy: -626.424397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.424397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.424397 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.313 local terms energy: -185.457273 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -56.663 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -567.114907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114907 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -167.683 Base-Backbone interact. energy: -1.239 local terms energy: -168.663032 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -487.433003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.433003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.433003 (E_RNA) where: Base-Base interactions energy: -313.465 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.129 local terms energy: -173.839894 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -377.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118294 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.893 local terms energy: -149.328112 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -305.380758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.380758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.380758 (E_RNA) where: Base-Base interactions energy: -160.660 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.268 local terms energy: -144.452360 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -300.635770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.635770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.635770 (E_RNA) where: Base-Base interactions energy: -163.191 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.726 local terms energy: -136.719443 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -168.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.168002 (E_RNA) where: Base-Base interactions energy: -59.102 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.422 local terms energy: -108.644428 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -660.136035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.136035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.136035 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -197.183 Base-Backbone interact. energy: -0.473 local terms energy: -214.361211 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -667.813791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.813791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.813791 (E_RNA) where: Base-Base interactions energy: -454.333 where: short stacking energy: -204.342 Base-Backbone interact. energy: -0.699 local terms energy: -212.781871 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -59.462 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -647.598646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.598646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.598646 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -196.350 Base-Backbone interact. energy: -0.050 local terms energy: -199.284154 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.050000 Total energy: -603.560453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.560453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.560453 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -181.893 Base-Backbone interact. energy: -1.235 local terms energy: -195.336485 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.100000 Total energy: -578.520875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520875 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.407 local terms energy: -188.983235 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -503.953989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.953989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953989 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.928 local terms energy: -186.504532 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -307.989751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.989751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.989751 (E_RNA) where: Base-Base interactions energy: -171.498 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.076 local terms energy: -136.415894 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -380.903796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.903796 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -113.484 Base-Backbone interact. energy: -1.230 local terms energy: -147.536559 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -267.846387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.846387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.846387 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -79.562 Base-Backbone interact. energy: -1.615 local terms energy: -128.629882 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -206.809427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.809427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.809427 (E_RNA) where: Base-Base interactions energy: -91.710 where: short stacking energy: -55.517 Base-Backbone interact. energy: 1.769 local terms energy: -116.867823 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -658.535434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.535434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.535434 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -197.696 Base-Backbone interact. energy: -0.357 local terms energy: -212.444033 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -671.944082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.944082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.944082 (E_RNA) where: Base-Base interactions energy: -448.722 where: short stacking energy: -201.791 Base-Backbone interact. energy: -0.057 local terms energy: -223.165798 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 1.000000 Total energy: -630.959825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.959825 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -182.761 Base-Backbone interact. energy: -0.840 local terms energy: -204.552114 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -56.231 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 1.050000 Total energy: -609.336122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336122 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.774 local terms energy: -187.156529 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -54.852 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -555.357660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357660 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.129 local terms energy: -176.514012 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -501.765254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.765254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.765254 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.334 local terms energy: -180.125571 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -45.302 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -347.558597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.558597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.558597 (E_RNA) where: Base-Base interactions energy: -213.870 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.453 local terms energy: -133.235436 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -375.728465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.728465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.728465 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.620 local terms energy: -152.240383 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -245.421703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.421703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.421703 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -78.520 Base-Backbone interact. energy: 2.717 local terms energy: -103.815912 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -2.159 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: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -175.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.536730 (E_RNA) where: Base-Base interactions energy: -54.433 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.837 local terms energy: -120.265913 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -660.395447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.395447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.395447 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -199.496 Base-Backbone interact. energy: -1.099 local terms energy: -214.539342 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 0.950000 Total energy: -643.678246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.678246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678246 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -195.238 Base-Backbone interact. energy: -0.922 local terms energy: -205.839525 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -615.685799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.685799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.685799 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -176.498 Base-Backbone interact. energy: -1.085 local terms energy: -190.779996 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.050000 Total energy: -622.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.811152 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -184.066 Base-Backbone interact. energy: -0.115 local terms energy: -194.023876 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -61.080 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -586.197980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197980 (E_RNA) where: Base-Base interactions energy: -392.194 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.647 local terms energy: -193.356292 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -495.943712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.943712 (E_RNA) where: Base-Base interactions energy: -327.218 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.570 local terms energy: -168.155907 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -42.404 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -391.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.301900 (E_RNA) where: Base-Base interactions energy: -222.057 where: short stacking energy: -116.838 Base-Backbone interact. energy: -0.205 local terms energy: -169.039125 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -28.663 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -300.816591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.816591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.816591 (E_RNA) where: Base-Base interactions energy: -169.593 where: short stacking energy: -99.128 Base-Backbone interact. energy: 1.006 local terms energy: -132.228986 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -174.303637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.303637 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.498 local terms energy: -118.211032 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -218.209536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.209536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.209536 (E_RNA) where: Base-Base interactions energy: -94.120 where: short stacking energy: -45.458 Base-Backbone interact. energy: -2.314 local terms energy: -121.775344 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -670.223030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.223030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.223030 (E_RNA) where: Base-Base interactions energy: -459.404 where: short stacking energy: -200.205 Base-Backbone interact. energy: -0.128 local terms energy: -210.691366 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 0.950000 Total energy: -642.205513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.205513 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -192.869 Base-Backbone interact. energy: -0.291 local terms energy: -198.186430 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -621.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.768531 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.522 local terms energy: -197.303717 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.050000 Total energy: -634.958695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.958695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958695 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -197.580 Base-Backbone interact. energy: -0.042 local terms energy: -202.836689 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.100000 Total energy: -611.440369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.440369 (E_RNA) where: Base-Base interactions energy: -407.787 where: short stacking energy: -185.672 Base-Backbone interact. energy: -0.598 local terms energy: -203.055917 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -494.574648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.574648 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.403 local terms energy: -175.717569 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -46.336 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: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -428.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.541215 (E_RNA) where: Base-Base interactions energy: -271.167 where: short stacking energy: -112.831 Base-Backbone interact. energy: -1.472 local terms energy: -155.901986 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -304.887659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.887659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.887659 (E_RNA) where: Base-Base interactions energy: -163.906 where: short stacking energy: -80.917 Base-Backbone interact. energy: 0.311 local terms energy: -141.292351 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -190.250332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.250332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.250332 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -48.759 Base-Backbone interact. energy: 1.613 local terms energy: -128.444781 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: 0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -246.752534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.752534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.752534 (E_RNA) where: Base-Base interactions energy: -124.406 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.391 local terms energy: -121.954849 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/miR-21-b6b0a5af_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -665.664730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.664730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.664730 (E_RNA) where: Base-Base interactions energy: -454.910 where: short stacking energy: -200.116 Base-Backbone interact. energy: -0.364 local terms energy: -210.390095 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -58.047 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -634.028195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.028195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.028195 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.881 local terms energy: -203.740838 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -57.254 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -606.541540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.541540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541540 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -182.729 Base-Backbone interact. energy: -0.797 local terms energy: -198.877686 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.050000 Total energy: -624.374470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.374470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.374470 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -198.310 Base-Backbone interact. energy: 1.353 local terms energy: -207.364856 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -579.314201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314201 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.267 local terms energy: -181.778035 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -523.524108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.524108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524108 (E_RNA) where: Base-Base interactions energy: -340.712 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.544 local terms energy: -182.268117 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -379.208579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208579 (E_RNA) where: Base-Base interactions energy: -238.292 where: short stacking energy: -107.801 Base-Backbone interact. energy: 1.055 local terms energy: -141.972017 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -271.556211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.556211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.556211 (E_RNA) where: Base-Base interactions energy: -138.318 where: short stacking energy: -78.411 Base-Backbone interact. energy: -0.631 local terms energy: -132.606751 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -9.028 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -259.545264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.545264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.545264 (E_RNA) where: Base-Base interactions energy: -132.207 where: short stacking energy: -76.198 Base-Backbone interact. energy: 1.075 local terms energy: -128.412378 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -184.122658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.122658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.122658 (E_RNA) where: Base-Base interactions energy: -66.507 where: short stacking energy: -40.862 Base-Backbone interact. energy: 0.226 local terms energy: -117.841726 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -4.114 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) DONE DONE