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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/nangua-e329eb25/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/nangua-e329eb25/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -191.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -313.101118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.101118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.101118 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.046 local terms energy: -168.548987 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -35.912 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -270.314277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.314277 (E_RNA) where: Base-Base interactions energy: -135.600 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.135 local terms energy: -134.579209 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -22.623 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -255.614716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.614716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.614716 (E_RNA) where: Base-Base interactions energy: -123.595 where: short stacking energy: -97.944 Base-Backbone interact. energy: -1.527 local terms energy: -130.493046 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -14.955 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -265.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655897 (E_RNA) where: Base-Base interactions energy: -116.775 where: short stacking energy: -80.344 Base-Backbone interact. energy: 0.162 local terms energy: -149.042580 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -16.983 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -211.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.865852 (E_RNA) where: Base-Base interactions energy: -87.807 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.213 local terms energy: -123.845886 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -15.505 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -215.553801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.553801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.553801 (E_RNA) where: Base-Base interactions energy: -80.628 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.073 local terms energy: -134.852351 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -14.749 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -190.838289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.838289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.838289 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -190.181047 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -21.492 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -190.838290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.838290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.838290 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -190.181047 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -21.492 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -191.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.376751 (E_RNA) where: Base-Base interactions energy: -1.158 where: short stacking energy: -1.158 Base-Backbone interact. energy: -0.000 local terms energy: -190.218289 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -21.492 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -191.376648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.376648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.376648 (E_RNA) where: Base-Base interactions energy: -1.158 where: short stacking energy: -1.158 Base-Backbone interact. energy: -0.000 local terms energy: -190.218289 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -21.492 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -320.397995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.397995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397995 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -122.891 Base-Backbone interact. energy: -0.259 local terms energy: -144.113516 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -28.739 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -304.776028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.776028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.776028 (E_RNA) where: Base-Base interactions energy: -168.176 where: short stacking energy: -110.154 Base-Backbone interact. energy: -0.463 local terms energy: -136.137037 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -21.054 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -250.455631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.455631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.455631 (E_RNA) where: Base-Base interactions energy: -117.034 where: short stacking energy: -81.457 Base-Backbone interact. energy: -0.777 local terms energy: -132.645007 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -317.078915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.078915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.078915 (E_RNA) where: Base-Base interactions energy: -179.464 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.305 local terms energy: -137.310089 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -10.911 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -300.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528062 (E_RNA) where: Base-Base interactions energy: -175.046 where: short stacking energy: -95.237 Base-Backbone interact. energy: -1.104 local terms energy: -124.377754 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -24.218 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -203.458396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.458396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.458396 (E_RNA) where: Base-Base interactions energy: -85.494 where: short stacking energy: -66.275 Base-Backbone interact. energy: 1.078 local terms energy: -119.043186 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -12.993 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -189.603704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.603704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.603704 (E_RNA) where: Base-Base interactions energy: -78.934 where: short stacking energy: -66.924 Base-Backbone interact. energy: -0.315 local terms energy: -110.355157 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -13.875 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -174.109749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.109749 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -56.166 Base-Backbone interact. energy: 1.392 local terms energy: -106.882954 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -2.537 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -164.931449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.931449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.931449 (E_RNA) where: Base-Base interactions energy: -68.606 where: short stacking energy: -52.385 Base-Backbone interact. energy: -0.535 local terms energy: -95.790251 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: 3.324 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -158.168776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168776 (E_RNA) where: Base-Base interactions energy: -81.976 where: short stacking energy: -31.133 Base-Backbone interact. energy: -2.716 local terms energy: -73.476659 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: 9.540 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -372.146506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.146506 (E_RNA) where: Base-Base interactions energy: -209.371 where: short stacking energy: -121.911 Base-Backbone interact. energy: -1.499 local terms energy: -161.276009 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -37.558 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -312.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.780445 (E_RNA) where: Base-Base interactions energy: -185.719 where: short stacking energy: -105.191 Base-Backbone interact. energy: -0.020 local terms energy: -127.041813 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -25.479 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -351.419650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.419650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.419650 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.204 local terms energy: -148.411050 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -27.693 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -293.784553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.784553 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.326 local terms energy: -127.469888 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -14.833 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -257.685024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.685024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.685024 (E_RNA) where: Base-Base interactions energy: -133.171 where: short stacking energy: -85.828 Base-Backbone interact. energy: 0.202 local terms energy: -124.716630 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -11.214 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -228.960337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.960337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.960337 (E_RNA) where: Base-Base interactions energy: -118.133 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.481 local terms energy: -110.345911 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -13.405 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -187.748560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.748560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.748560 (E_RNA) where: Base-Base interactions energy: -72.582 where: short stacking energy: -58.539 Base-Backbone interact. energy: 0.013 local terms energy: -115.179459 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -6.585 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: 4 Temperature: 1.250000 Total energy: -160.651624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.651624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.651624 (E_RNA) where: Base-Base interactions energy: -53.769 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.574 local terms energy: -106.309087 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -0.918 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -183.518961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.518961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.518961 (E_RNA) where: Base-Base interactions energy: -77.469 where: short stacking energy: -53.806 Base-Backbone interact. energy: -0.024 local terms energy: -106.026496 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -9.561 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -145.124398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.124398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.124398 (E_RNA) where: Base-Base interactions energy: -42.926 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.429 local terms energy: -101.769678 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 0.487 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: 5 Temperature: 0.900000 Total energy: -361.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361122 (E_RNA) where: Base-Base interactions energy: -226.018 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.971 local terms energy: -134.371885 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -19.991 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -386.786398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.786398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786398 (E_RNA) where: Base-Base interactions energy: -242.414 where: short stacking energy: -122.198 Base-Backbone interact. energy: 3.162 local terms energy: -147.534185 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -35.034 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -317.933189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.933189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.933189 (E_RNA) where: Base-Base interactions energy: -175.721 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.235 local terms energy: -141.976741 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.593 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -352.381105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.381105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.381105 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -107.101 Base-Backbone interact. energy: 1.420 local terms energy: -135.411974 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -19.115 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -260.285543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.285543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.285543 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -72.203 Base-Backbone interact. energy: 0.235 local terms energy: -131.636938 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -18.939 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -259.526402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526402 (E_RNA) where: Base-Base interactions energy: -158.792 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.336 local terms energy: -100.398191 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -13.994 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -198.369194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.369194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.369194 (E_RNA) where: Base-Base interactions energy: -80.345 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.651 local terms energy: -117.373388 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -17.207 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -209.819397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819397 (E_RNA) where: Base-Base interactions energy: -90.596 where: short stacking energy: -64.100 Base-Backbone interact. energy: -1.213 local terms energy: -118.010720 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -6.152 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -162.908839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.908839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.908839 (E_RNA) where: Base-Base interactions energy: -59.001 where: short stacking energy: -54.247 Base-Backbone interact. energy: -0.759 local terms energy: -103.149395 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -3.762 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -160.215381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.215381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.215381 (E_RNA) where: Base-Base interactions energy: -59.663 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.704 local terms energy: -99.848461 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.816 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -419.985135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.985135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.985135 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.638 local terms energy: -167.656888 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -415.376460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.376460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376460 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.830 local terms energy: -152.284115 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -34.920 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -367.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.472306 (E_RNA) where: Base-Base interactions energy: -226.150 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.210 local terms energy: -141.112233 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -26.078 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -295.352830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.352830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.352830 (E_RNA) where: Base-Base interactions energy: -168.010 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.650 local terms energy: -126.693226 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -291.765172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.765172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.765172 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.938 local terms energy: -125.020083 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -18.846 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -317.028173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.028173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.028173 (E_RNA) where: Base-Base interactions energy: -185.915 where: short stacking energy: -102.797 Base-Backbone interact. energy: 0.818 local terms energy: -131.930798 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -23.740 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -278.652497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.652497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.652497 (E_RNA) where: Base-Base interactions energy: -147.732 where: short stacking energy: -94.899 Base-Backbone interact. energy: 0.140 local terms energy: -131.059897 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -16.163 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -194.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.569444 (E_RNA) where: Base-Base interactions energy: -96.043 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.622 local terms energy: -97.904576 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -8.831 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: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -160.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.777079 (E_RNA) where: Base-Base interactions energy: -54.426 where: short stacking energy: -50.261 Base-Backbone interact. energy: -0.067 local terms energy: -106.283697 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -7.023 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -147.899868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.899868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.899868 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -51.405 Base-Backbone interact. energy: -0.707 local terms energy: -91.251770 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -12.205 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -452.286793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286793 (E_RNA) where: Base-Base interactions energy: -284.161 where: short stacking energy: -138.242 Base-Backbone interact. energy: 0.471 local terms energy: -168.596740 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.758 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -413.948392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.948392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.948392 (E_RNA) where: Base-Base interactions energy: -247.907 where: short stacking energy: -121.978 Base-Backbone interact. energy: -1.472 local terms energy: -164.569479 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -38.765 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -357.064709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.064709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.064709 (E_RNA) where: Base-Base interactions energy: -224.817 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.004 local terms energy: -132.243665 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -28.588 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: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -274.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.941819 (E_RNA) where: Base-Base interactions energy: -137.131 where: short stacking energy: -80.733 Base-Backbone interact. energy: -1.223 local terms energy: -136.587940 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -13.388 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -296.770895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.770895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.770895 (E_RNA) where: Base-Base interactions energy: -155.243 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.542 local terms energy: -140.986287 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.453 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -328.392150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.392150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.392150 (E_RNA) where: Base-Base interactions energy: -198.467 where: short stacking energy: -99.195 Base-Backbone interact. energy: -1.431 local terms energy: -128.493443 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -21.585 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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -292.364854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.364854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.364854 (E_RNA) where: Base-Base interactions energy: -161.412 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.065 local terms energy: -130.887693 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -27.064 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -185.839714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.839714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.839714 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -49.125 Base-Backbone interact. energy: -0.742 local terms energy: -113.512651 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -5.443 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -181.150862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.150862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.150862 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.573 local terms energy: -104.088296 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: 0.224 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -152.078366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.078366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.078366 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -45.216 Base-Backbone interact. energy: -0.469 local terms energy: -90.132461 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -1.785 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -450.210910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.210910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.210910 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.474 local terms energy: -176.840840 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -42.540 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -413.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.164691 (E_RNA) where: Base-Base interactions energy: -255.037 where: short stacking energy: -132.930 Base-Backbone interact. energy: -1.398 local terms energy: -156.729580 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -37.734 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -377.764595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.764595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764595 (E_RNA) where: Base-Base interactions energy: -235.160 where: short stacking energy: -126.275 Base-Backbone interact. energy: 2.090 local terms energy: -144.694061 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -334.882331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.882331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.882331 (E_RNA) where: Base-Base interactions energy: -194.582 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.828 local terms energy: -139.471990 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -21.694 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -360.911245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.911245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.911245 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.296 local terms energy: -135.505115 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -25.533 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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -289.876350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.876350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.876350 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.319 local terms energy: -128.451232 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -22.348 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -264.713494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.713494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.713494 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -95.181 Base-Backbone interact. energy: -0.390 local terms energy: -108.847266 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -22.925 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: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -199.406552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.406552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.406552 (E_RNA) where: Base-Base interactions energy: -95.830 where: short stacking energy: -58.218 Base-Backbone interact. energy: 0.946 local terms energy: -104.522818 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -15.287 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -163.971356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.971356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.971356 (E_RNA) where: Base-Base interactions energy: -56.457 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.462 local terms energy: -107.052450 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -4.198 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -148.441580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.441580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.441580 (E_RNA) where: Base-Base interactions energy: -52.799 where: short stacking energy: -52.405 Base-Backbone interact. energy: 3.080 local terms energy: -98.722978 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -3.597 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -457.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651182 (E_RNA) where: Base-Base interactions energy: -290.916 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.298 local terms energy: -166.436836 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -40.277 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -424.056221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.056221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.056221 (E_RNA) where: Base-Base interactions energy: -264.535 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.266 local terms energy: -159.254919 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -40.756 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -388.917716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.917716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.917716 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.504 local terms energy: -143.561206 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -25.811 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -407.969595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969595 (E_RNA) where: Base-Base interactions energy: -265.173 where: short stacking energy: -124.288 Base-Backbone interact. energy: 0.472 local terms energy: -143.268568 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.716 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -362.669405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.669405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.669405 (E_RNA) where: Base-Base interactions energy: -220.753 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.441 local terms energy: -141.475272 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -27.446 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -269.405728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.405728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.405728 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.479 local terms energy: -119.243257 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -264.286599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.286599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286599 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -78.628 Base-Backbone interact. energy: -0.523 local terms energy: -112.795056 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -7.582 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -168.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.683684 (E_RNA) where: Base-Base interactions energy: -72.235 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.276 local terms energy: -96.173360 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -4.943 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -151.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.815887 (E_RNA) where: Base-Base interactions energy: -43.644 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.477 local terms energy: -107.695090 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -4.021 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -162.362343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.362343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.362343 (E_RNA) where: Base-Base interactions energy: -73.679 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.027 local terms energy: -88.656626 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: 2.417 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -453.376454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.376454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376454 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -144.941 Base-Backbone interact. energy: -1.157 local terms energy: -166.046936 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -15.795 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -430.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.858158 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -130.655 Base-Backbone interact. energy: -0.265 local terms energy: -159.279466 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -36.222 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -414.787497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.787497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787497 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -122.009 Base-Backbone interact. energy: -1.326 local terms energy: -144.449999 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -30.913 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -436.254579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.254579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.254579 (E_RNA) where: Base-Base interactions energy: -281.331 where: short stacking energy: -142.924 Base-Backbone interact. energy: 0.748 local terms energy: -155.671151 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -35.567 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -377.485247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.485247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.485247 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -110.981 Base-Backbone interact. energy: 0.219 local terms energy: -147.563172 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -268.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.774652 (E_RNA) where: Base-Base interactions energy: -150.627 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.646 local terms energy: -117.501523 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -24.158 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: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -271.989709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989709 (E_RNA) where: Base-Base interactions energy: -147.641 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.287 local terms energy: -124.061711 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -14.937 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: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -193.635221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.635221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.635221 (E_RNA) where: Base-Base interactions energy: -88.399 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.838 local terms energy: -104.398651 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: 1.658 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -176.329877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.329877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.329877 (E_RNA) where: Base-Base interactions energy: -70.900 where: short stacking energy: -43.545 Base-Backbone interact. energy: 0.040 local terms energy: -105.469510 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: 2.594 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -160.922907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.922907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.922907 (E_RNA) where: Base-Base interactions energy: -74.844 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.158 local terms energy: -85.921109 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -1.917 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -459.024945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.024945 (E_RNA) where: Base-Base interactions energy: -297.775 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.970 local terms energy: -160.280676 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -38.718 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -429.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.367983 (E_RNA) where: Base-Base interactions energy: -274.846 where: short stacking energy: -125.860 Base-Backbone interact. energy: 0.350 local terms energy: -154.872365 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.074 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -402.811843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.811843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.811843 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.741 local terms energy: -146.343409 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -26.226 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -422.555350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.555350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.555350 (E_RNA) where: Base-Base interactions energy: -279.631 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.444 local terms energy: -142.480838 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -31.685 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -408.504766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.504766 (E_RNA) where: Base-Base interactions energy: -248.671 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.866 local terms energy: -158.967195 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.692 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -283.883998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.883998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.883998 (E_RNA) where: Base-Base interactions energy: -158.279 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.865 local terms energy: -124.739481 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -22.064 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -251.158573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.158573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.158573 (E_RNA) where: Base-Base interactions energy: -151.026 where: short stacking energy: -71.313 Base-Backbone interact. energy: 0.904 local terms energy: -101.035968 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -19.395 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -215.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.463330 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -59.927 Base-Backbone interact. energy: 0.071 local terms energy: -111.352646 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -8.123 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -154.635631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.635631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.635631 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -47.431 Base-Backbone interact. energy: 1.046 local terms energy: -88.875026 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -7.538 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -195.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.130509 (E_RNA) where: Base-Base interactions energy: -91.394 where: short stacking energy: -60.108 Base-Backbone interact. energy: 4.029 local terms energy: -107.765836 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -8.267 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -441.003014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.003014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.003014 (E_RNA) where: Base-Base interactions energy: -290.062 where: short stacking energy: -139.921 Base-Backbone interact. energy: 0.982 local terms energy: -151.922752 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -36.350 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -455.106911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.106911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.106911 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -144.082 Base-Backbone interact. energy: -1.206 local terms energy: -155.549867 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -32.623 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: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -417.829175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.829175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.829175 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.841 local terms energy: -150.720735 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -36.155 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: 12 Temperature: 1.050000 Total energy: -387.785455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785455 (E_RNA) where: Base-Base interactions energy: -244.536 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.199 local terms energy: -143.049961 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -22.626 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -411.526546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.526546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.526546 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.466 local terms energy: -159.498744 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -37.626 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -325.717109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717109 (E_RNA) where: Base-Base interactions energy: -188.018 where: short stacking energy: -105.768 Base-Backbone interact. energy: 0.910 local terms energy: -138.608985 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -29.899 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -292.932624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.932624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.932624 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -85.164 Base-Backbone interact. energy: 0.250 local terms energy: -118.031718 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -14.547 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -239.948413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.948413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.948413 (E_RNA) where: Base-Base interactions energy: -124.180 where: short stacking energy: -78.566 Base-Backbone interact. energy: 0.940 local terms energy: -116.708560 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -12.016 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -150.568981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.568981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.568981 (E_RNA) where: Base-Base interactions energy: -57.114 where: short stacking energy: -41.312 Base-Backbone interact. energy: 0.268 local terms energy: -93.722315 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: 3.815 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -145.741802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.741802 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.179 local terms energy: -99.729235 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: 0.188 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: 13 Temperature: 0.900000 Total energy: -466.573969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.573969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.573969 (E_RNA) where: Base-Base interactions energy: -296.487 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.324 local terms energy: -169.762567 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -47.825 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -470.008345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.008345 (E_RNA) where: Base-Base interactions energy: -307.356 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.219 local terms energy: -162.433633 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.301 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -418.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.776422 (E_RNA) where: Base-Base interactions energy: -281.634 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.262 local terms energy: -136.880954 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -34.568 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -414.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.689758 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.405 local terms energy: -151.242024 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.575 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -389.729332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729332 (E_RNA) where: Base-Base interactions energy: -253.020 where: short stacking energy: -130.318 Base-Backbone interact. energy: 1.180 local terms energy: -137.888652 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -34.708 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -296.966046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.966046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.966046 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.110 local terms energy: -124.202281 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -16.343 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -287.904050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.904050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.904050 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.763 local terms energy: -112.377534 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -16.170 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: 13 Temperature: 1.250000 Total energy: -279.490193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.490193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490193 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -77.287 Base-Backbone interact. energy: 1.148 local terms energy: -118.046225 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -11.766 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -149.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.543238 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -36.302 Base-Backbone interact. energy: 0.168 local terms energy: -100.969400 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: 2.812 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -160.483954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.483954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.483954 (E_RNA) where: Base-Base interactions energy: -44.315 where: short stacking energy: -42.800 Base-Backbone interact. energy: -0.222 local terms energy: -115.947297 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -1.071 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -445.934869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.934869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.934869 (E_RNA) where: Base-Base interactions energy: -279.680 where: short stacking energy: -133.887 Base-Backbone interact. energy: 1.264 local terms energy: -167.518448 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -445.764020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.764020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.764020 (E_RNA) where: Base-Base interactions energy: -293.844 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.512 local terms energy: -151.407741 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.910 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -444.483590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.483590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.483590 (E_RNA) where: Base-Base interactions energy: -279.334 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.352 local terms energy: -164.796873 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -45.812 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -410.505843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.505843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.505843 (E_RNA) where: Base-Base interactions energy: -269.296 where: short stacking energy: -124.075 Base-Backbone interact. energy: -0.225 local terms energy: -140.985280 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -30.120 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: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -362.060415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060415 (E_RNA) where: Base-Base interactions energy: -219.586 where: short stacking energy: -115.494 Base-Backbone interact. energy: -1.190 local terms energy: -141.284043 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -28.070 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -275.318540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.318540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.318540 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -86.849 Base-Backbone interact. energy: 0.561 local terms energy: -121.738963 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -12.908 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -276.122211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.122211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.122211 (E_RNA) where: Base-Base interactions energy: -155.229 where: short stacking energy: -89.163 Base-Backbone interact. energy: 0.341 local terms energy: -121.234896 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -283.969120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.969120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.969120 (E_RNA) where: Base-Base interactions energy: -167.886 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.317 local terms energy: -115.765827 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -169.734974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.734974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.734974 (E_RNA) where: Base-Base interactions energy: -63.758 where: short stacking energy: -59.267 Base-Backbone interact. energy: 0.566 local terms energy: -106.543888 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -1.931 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -156.147228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.147228 (E_RNA) where: Base-Base interactions energy: -60.663 where: short stacking energy: -42.901 Base-Backbone interact. energy: 0.027 local terms energy: -95.511352 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: 2.716 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -472.021236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.021236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.021236 (E_RNA) where: Base-Base interactions energy: -304.861 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.186 local terms energy: -166.973571 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.085 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -449.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.037631 (E_RNA) where: Base-Base interactions energy: -290.031 where: short stacking energy: -156.210 Base-Backbone interact. energy: 1.180 local terms energy: -160.186498 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -43.680 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -434.658780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.658780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.658780 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.531 local terms energy: -163.121952 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.460 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -411.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.728058 (E_RNA) where: Base-Base interactions energy: -262.984 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.801 local terms energy: -147.942473 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -29.868 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -326.795721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.795721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.795721 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -87.840 Base-Backbone interact. energy: -1.247 local terms energy: -129.306329 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -11.751 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -296.043712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.043712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.043712 (E_RNA) where: Base-Base interactions energy: -170.275 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.128 local terms energy: -125.640435 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -19.552 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -276.447161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.447161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.447161 (E_RNA) where: Base-Base interactions energy: -152.913 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.878 local terms energy: -122.655852 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -15.474 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -258.480541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.480541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.480541 (E_RNA) where: Base-Base interactions energy: -141.064 where: short stacking energy: -70.096 Base-Backbone interact. energy: -0.273 local terms energy: -117.143946 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -13.205 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -157.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.853682 (E_RNA) where: Base-Base interactions energy: -72.409 where: short stacking energy: -45.776 Base-Backbone interact. energy: 0.075 local terms energy: -85.519660 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -149.604208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.604208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.604208 (E_RNA) where: Base-Base interactions energy: -79.477 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.830 local terms energy: -69.297648 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: 11.368 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -464.774830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.774830 (E_RNA) where: Base-Base interactions energy: -305.401 where: short stacking energy: -143.304 Base-Backbone interact. energy: -2.262 local terms energy: -157.111642 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -36.838 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -416.489355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.489355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.489355 (E_RNA) where: Base-Base interactions energy: -267.528 where: short stacking energy: -133.377 Base-Backbone interact. energy: -1.199 local terms energy: -147.761845 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -33.339 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -456.804374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.804374 (E_RNA) where: Base-Base interactions energy: -302.760 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.326 local terms energy: -153.718096 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -28.423 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -438.544779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.544779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.544779 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.567 local terms energy: -171.786644 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -47.036 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -316.516752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.516752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.516752 (E_RNA) where: Base-Base interactions energy: -181.013 where: short stacking energy: -112.234 Base-Backbone interact. energy: 0.414 local terms energy: -135.917255 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -22.013 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -280.549088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.549088 (E_RNA) where: Base-Base interactions energy: -153.238 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.580 local terms energy: -126.730632 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -16.455 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -294.478480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.478480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.478480 (E_RNA) where: Base-Base interactions energy: -180.833 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.013 local terms energy: -113.631707 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -17.331 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: 16 Temperature: 1.250000 Total energy: -277.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.237241 (E_RNA) where: Base-Base interactions energy: -164.041 where: short stacking energy: -90.051 Base-Backbone interact. energy: 0.643 local terms energy: -113.839086 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -20.384 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -167.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.962586 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -54.839 Base-Backbone interact. energy: 0.340 local terms energy: -113.462889 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -5.514 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -142.241931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.241931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.241931 (E_RNA) where: Base-Base interactions energy: -70.431 where: short stacking energy: -56.165 Base-Backbone interact. energy: 2.856 local terms energy: -74.666943 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: 1.719 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -461.944657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.944657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.944657 (E_RNA) where: Base-Base interactions energy: -292.594 where: short stacking energy: -139.220 Base-Backbone interact. energy: 0.196 local terms energy: -169.546595 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -34.268 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -444.228271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.228271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.228271 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -134.240 Base-Backbone interact. energy: -1.602 local terms energy: -147.959511 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -31.377 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -405.230253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.230253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.230253 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.160 local terms energy: -140.403889 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -27.485 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -423.076918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.076918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.076918 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -145.249 Base-Backbone interact. energy: 0.793 local terms energy: -165.305617 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.411 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: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -347.763396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.763396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.763396 (E_RNA) where: Base-Base interactions energy: -219.034 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.245 local terms energy: -128.484646 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -26.220 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -297.369227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.369227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.369227 (E_RNA) where: Base-Base interactions energy: -172.680 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.468 local terms energy: -124.221855 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -9.274 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -277.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.072425 (E_RNA) where: Base-Base interactions energy: -156.573 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.838 local terms energy: -119.661548 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -18.465 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: 17 Temperature: 1.250000 Total energy: -253.337316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337316 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -64.707 Base-Backbone interact. energy: 1.653 local terms energy: -119.046149 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -5.264 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -153.988246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.988246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.988246 (E_RNA) where: Base-Base interactions energy: -47.871 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.786 local terms energy: -105.330666 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -149.427683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.427683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.427683 (E_RNA) where: Base-Base interactions energy: -61.540 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.977 local terms energy: -86.910567 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -0.768 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -451.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.498565 (E_RNA) where: Base-Base interactions energy: -287.605 where: short stacking energy: -144.133 Base-Backbone interact. energy: -2.272 local terms energy: -161.622085 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -37.464 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -455.176548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.176548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.176548 (E_RNA) where: Base-Base interactions energy: -292.322 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.290 local terms energy: -162.565347 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -39.461 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -433.178013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.178013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.178013 (E_RNA) where: Base-Base interactions energy: -276.353 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.835 local terms energy: -155.990066 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -35.761 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -415.281236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.281236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.281236 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.115 local terms energy: -160.049941 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -25.891 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -367.963836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.963836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.963836 (E_RNA) where: Base-Base interactions energy: -229.549 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.178 local terms energy: -138.236615 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -30.001 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -364.448924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448924 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.314 local terms energy: -140.617640 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -26.086 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: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -279.949377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.949377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.949377 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.155 local terms energy: -119.599098 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -14.745 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -245.950918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.950918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.950918 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.012 local terms energy: -105.501796 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -13.524 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -181.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.854776 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.165 local terms energy: -100.326420 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -4.112 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -136.368653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.368653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.368653 (E_RNA) where: Base-Base interactions energy: -41.787 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.410 local terms energy: -94.171641 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -1.990 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -466.944105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944105 (E_RNA) where: Base-Base interactions energy: -309.815 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.624 local terms energy: -156.504771 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.899 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -431.814988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.814988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.814988 (E_RNA) where: Base-Base interactions energy: -270.253 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.001 local terms energy: -161.561630 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -35.043 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -424.710139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.710139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.710139 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -138.153 Base-Backbone interact. energy: -1.050 local terms energy: -150.842155 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.252 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -402.656838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.656838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.656838 (E_RNA) where: Base-Base interactions energy: -255.679 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.090 local terms energy: -146.887640 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -34.379 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -412.271410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.271410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.271410 (E_RNA) where: Base-Base interactions energy: -262.170 where: short stacking energy: -128.291 Base-Backbone interact. energy: 2.362 local terms energy: -152.463303 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -38.848 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -359.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706559 (E_RNA) where: Base-Base interactions energy: -232.204 where: short stacking energy: -102.900 Base-Backbone interact. energy: 1.413 local terms energy: -128.915451 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -20.791 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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -289.949354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.949354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.949354 (E_RNA) where: Base-Base interactions energy: -162.078 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.090 local terms energy: -127.782115 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -14.795 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: 19 Temperature: 1.250000 Total energy: -291.729382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.729382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.729382 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -80.693 Base-Backbone interact. energy: -1.232 local terms energy: -128.026479 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -17.627 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -155.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.835755 (E_RNA) where: Base-Base interactions energy: -64.781 where: short stacking energy: -43.888 Base-Backbone interact. energy: -1.195 local terms energy: -89.859545 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: 8.199 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -139.707051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.707051 (E_RNA) where: Base-Base interactions energy: -45.605 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.891 local terms energy: -93.210635 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -0.545 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -432.364645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.364645 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -131.935 Base-Backbone interact. energy: 2.126 local terms energy: -167.266998 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -33.815 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -461.926710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.926710 (E_RNA) where: Base-Base interactions energy: -303.509 where: short stacking energy: -145.840 Base-Backbone interact. energy: 0.473 local terms energy: -158.890120 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -29.882 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -442.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.489550 (E_RNA) where: Base-Base interactions energy: -285.958 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.023 local terms energy: -156.508627 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -39.371 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -379.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.341591 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -112.983 Base-Backbone interact. energy: -1.074 local terms energy: -144.857294 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.157 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -399.806122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.806122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.806122 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.161 local terms energy: -156.109247 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -37.784 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -353.022327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.022327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.022327 (E_RNA) where: Base-Base interactions energy: -228.793 where: short stacking energy: -110.650 Base-Backbone interact. energy: 0.703 local terms energy: -124.932329 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -24.056 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -340.372029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.372029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.372029 (E_RNA) where: Base-Base interactions energy: -202.542 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.197 local terms energy: -137.632210 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -20.395 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -294.534352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534352 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.851 local terms energy: -120.284118 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -19.023 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -164.070842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.070842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.070842 (E_RNA) where: Base-Base interactions energy: -72.760 where: short stacking energy: -48.850 Base-Backbone interact. energy: 1.832 local terms energy: -93.143443 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: 5.194 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -156.015482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.015482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.015482 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.203 local terms energy: -100.801263 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.009 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: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -454.612145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.612145 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.129 local terms energy: -156.450917 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -470.636330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.636330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636330 (E_RNA) where: Base-Base interactions energy: -319.724 where: short stacking energy: -148.466 Base-Backbone interact. energy: 2.816 local terms energy: -153.727767 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -444.592267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.592267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.592267 (E_RNA) where: Base-Base interactions energy: -280.694 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.106 local terms energy: -163.792315 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -391.911988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.911988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.911988 (E_RNA) where: Base-Base interactions energy: -234.146 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.699 local terms energy: -157.067258 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -39.690 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -426.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.084044 (E_RNA) where: Base-Base interactions energy: -271.250 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.111 local terms energy: -154.723365 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.152 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -364.440176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440176 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -90.220 Base-Backbone interact. energy: -3.015 local terms energy: -119.706975 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -16.039 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -347.148945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.148945 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.298 local terms energy: -124.749675 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -22.496 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: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -265.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231494 (E_RNA) where: Base-Base interactions energy: -141.997 where: short stacking energy: -74.745 Base-Backbone interact. energy: -1.697 local terms energy: -121.538268 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -13.427 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -150.195888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195888 (E_RNA) where: Base-Base interactions energy: -48.123 where: short stacking energy: -48.096 Base-Backbone interact. energy: 0.159 local terms energy: -102.231350 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -1.363 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -184.510480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.510480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.510480 (E_RNA) where: Base-Base interactions energy: -88.935 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.617 local terms energy: -94.958409 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -3.494 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -469.021318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.021318 (E_RNA) where: Base-Base interactions energy: -302.362 where: short stacking energy: -150.753 Base-Backbone interact. energy: 0.359 local terms energy: -167.017703 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -463.025330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.025330 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.480 local terms energy: -158.421572 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -40.415 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -449.053658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.053658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.053658 (E_RNA) where: Base-Base interactions energy: -279.489 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.009 local terms energy: -169.554987 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -384.910871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.910871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.910871 (E_RNA) where: Base-Base interactions energy: -236.642 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.813 local terms energy: -147.455806 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -35.059 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -423.383379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.383379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.383379 (E_RNA) where: Base-Base interactions energy: -278.641 where: short stacking energy: -138.829 Base-Backbone interact. energy: 0.693 local terms energy: -145.435825 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -40.049 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -354.030382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.030382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030382 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.736 local terms energy: -125.341708 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -17.219 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -313.480632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.480632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.480632 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.758 local terms energy: -110.894169 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -16.293 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: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -165.688210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.688210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.688210 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.088 local terms energy: -107.752311 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -3.528 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -166.602879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.602879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.602879 (E_RNA) where: Base-Base interactions energy: -76.398 where: short stacking energy: -38.404 Base-Backbone interact. energy: -0.050 local terms energy: -90.155145 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: 1.921 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -155.708509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.708509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.708509 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -54.526 Base-Backbone interact. energy: -0.294 local terms energy: -97.145174 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -5.277 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -469.461477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.461477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.461477 (E_RNA) where: Base-Base interactions energy: -312.408 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.280 local terms energy: -156.773144 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -21.441 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -453.016596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.016596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.016596 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.436 local terms energy: -166.891119 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -23.736 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -445.483864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.483864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.483864 (E_RNA) where: Base-Base interactions energy: -297.160 where: short stacking energy: -137.172 Base-Backbone interact. energy: 1.820 local terms energy: -150.144305 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -35.365 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -434.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.553735 (E_RNA) where: Base-Base interactions energy: -287.853 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.467 local terms energy: -146.234240 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.301 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: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -392.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.859297 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -120.600 Base-Backbone interact. energy: -1.525 local terms energy: -151.179585 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -27.216 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -373.533286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.533286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.533286 (E_RNA) where: Base-Base interactions energy: -249.779 where: short stacking energy: -107.455 Base-Backbone interact. energy: 0.544 local terms energy: -124.297982 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -13.189 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -318.474974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.474974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.474974 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.650 local terms energy: -123.105940 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -21.985 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -174.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.708205 (E_RNA) where: Base-Base interactions energy: -66.444 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.578 local terms energy: -107.685889 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -6.534 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -154.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.843792 (E_RNA) where: Base-Base interactions energy: -54.150 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.387 local terms energy: -100.307187 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -9.167 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -130.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.896467 (E_RNA) where: Base-Base interactions energy: -44.096 where: short stacking energy: -24.373 Base-Backbone interact. energy: 0.087 local terms energy: -86.886591 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: 7.204 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -469.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.140511 (E_RNA) where: Base-Base interactions energy: -314.795 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.307 local terms energy: -154.038651 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -33.637 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -447.888693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.888693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.888693 (E_RNA) where: Base-Base interactions energy: -277.025 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.501 local terms energy: -170.363159 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.530 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -464.845837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.845837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.845837 (E_RNA) where: Base-Base interactions energy: -300.695 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.566 local terms energy: -163.584650 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.397 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: 24 Temperature: 1.050000 Total energy: -427.899419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.899419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.899419 (E_RNA) where: Base-Base interactions energy: -269.513 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.557 local terms energy: -157.829522 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -33.573 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -406.274163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.274163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.274163 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -137.051 Base-Backbone interact. energy: 1.081 local terms energy: -157.546473 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.991 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -342.615219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.615219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.615219 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.157 local terms energy: -124.792206 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -20.908 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -387.312807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.312807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.312807 (E_RNA) where: Base-Base interactions energy: -264.501 where: short stacking energy: -100.637 Base-Backbone interact. energy: 1.850 local terms energy: -124.661506 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -161.005605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.005605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.005605 (E_RNA) where: Base-Base interactions energy: -71.623 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.300 local terms energy: -89.082513 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -19.795 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -146.746549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.746549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.746549 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.389 local terms energy: -103.720166 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -0.866 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -142.357306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.357306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.357306 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.335 local terms energy: -84.904310 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: 2.084 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -467.908536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.908536 (E_RNA) where: Base-Base interactions energy: -289.888 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.092 local terms energy: -177.928673 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -483.059991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059991 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.120 local terms energy: -168.388747 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -52.562 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -432.306263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.306263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.306263 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.424 local terms energy: -171.262597 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -47.847 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -429.786884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.786884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786884 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.127 local terms energy: -148.972902 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -39.278 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -415.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.432520 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.466 local terms energy: -149.391582 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -31.424 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -404.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.450060 (E_RNA) where: Base-Base interactions energy: -269.232 where: short stacking energy: -120.434 Base-Backbone interact. energy: -1.709 local terms energy: -133.508475 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -20.560 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -333.591800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.591800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591800 (E_RNA) where: Base-Base interactions energy: -218.465 where: short stacking energy: -103.529 Base-Backbone interact. energy: -2.369 local terms energy: -112.757832 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -7.911 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -164.667107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.667107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.667107 (E_RNA) where: Base-Base interactions energy: -63.087 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.227 local terms energy: -101.353686 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -2.980 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -174.936992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.936992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.936992 (E_RNA) where: Base-Base interactions energy: -70.336 where: short stacking energy: -63.910 Base-Backbone interact. energy: 0.835 local terms energy: -105.436016 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -10.520 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -155.279636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.279636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.279636 (E_RNA) where: Base-Base interactions energy: -54.078 where: short stacking energy: -45.506 Base-Backbone interact. energy: -1.326 local terms energy: -99.875547 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.784 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -476.394516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394516 (E_RNA) where: Base-Base interactions energy: -310.066 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.104 local terms energy: -166.224573 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -39.940 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -484.625865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.625865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.625865 (E_RNA) where: Base-Base interactions energy: -311.002 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.951 local terms energy: -172.672381 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -43.738 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -445.410667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.410667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410667 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.415 local terms energy: -167.813453 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -24.437 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -439.264582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.264582 (E_RNA) where: Base-Base interactions energy: -286.997 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.199 local terms energy: -152.068403 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.705 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -436.818205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.818205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.818205 (E_RNA) where: Base-Base interactions energy: -281.557 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.487 local terms energy: -154.775046 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -37.130 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -419.671878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.671878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.671878 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.041 local terms energy: -147.275208 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -30.900 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -346.495162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.495162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.495162 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -97.191 Base-Backbone interact. energy: -2.045 local terms energy: -120.493387 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -16.080 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -174.622537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.622537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.622537 (E_RNA) where: Base-Base interactions energy: -78.089 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.127 local terms energy: -96.406641 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -5.294 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -162.329540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.329540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.329540 (E_RNA) where: Base-Base interactions energy: -67.997 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.373 local terms energy: -93.959389 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -147.267106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267106 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -48.082 Base-Backbone interact. energy: 1.059 local terms energy: -88.005547 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -10.851 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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -467.413228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.413228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.413228 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.050 local terms energy: -171.741048 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -42.462 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -498.500068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.500068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500068 (E_RNA) where: Base-Base interactions energy: -322.531 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.336 local terms energy: -175.633175 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -450.020302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.020302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.020302 (E_RNA) where: Base-Base interactions energy: -290.498 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.372 local terms energy: -159.150487 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -454.074110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.074110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.074110 (E_RNA) where: Base-Base interactions energy: -307.527 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.196 local terms energy: -146.351028 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -439.382696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.382696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.382696 (E_RNA) where: Base-Base interactions energy: -285.972 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.571 local terms energy: -152.839376 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -38.681 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -413.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.894069 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -122.326 Base-Backbone interact. energy: -1.847 local terms energy: -146.584812 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -28.828 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -316.559177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.559177 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.192 local terms energy: -96.937542 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -16.730 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -164.956857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.956857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.956857 (E_RNA) where: Base-Base interactions energy: -61.302 where: short stacking energy: -57.579 Base-Backbone interact. energy: 0.160 local terms energy: -103.814610 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: 0.654 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -197.314777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314777 (E_RNA) where: Base-Base interactions energy: -93.087 where: short stacking energy: -51.525 Base-Backbone interact. energy: 2.122 local terms energy: -106.349031 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -139.603249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603249 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.689 local terms energy: -83.090669 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: 4.332 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -507.168475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.168475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168475 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.154 local terms energy: -175.777253 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -449.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.166811 (E_RNA) where: Base-Base interactions energy: -290.560 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.342 local terms energy: -158.265345 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -45.593 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -475.581213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.581213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581213 (E_RNA) where: Base-Base interactions energy: -311.667 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.790 local terms energy: -163.125018 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -42.328 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: 28 Temperature: 1.050000 Total energy: -423.600746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.600746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.600746 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -147.988 Base-Backbone interact. energy: 2.221 local terms energy: -151.029737 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.467 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -437.435536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.435536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.435536 (E_RNA) where: Base-Base interactions energy: -302.063 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.392 local terms energy: -134.980531 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -407.663909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.663909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.663909 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.253 local terms energy: -138.263764 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -25.066 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -357.513232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.513232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.513232 (E_RNA) where: Base-Base interactions energy: -236.284 where: short stacking energy: -106.885 Base-Backbone interact. energy: 0.140 local terms energy: -121.368673 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -24.690 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -178.794725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.794725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.794725 (E_RNA) where: Base-Base interactions energy: -70.657 where: short stacking energy: -44.802 Base-Backbone interact. energy: -0.273 local terms energy: -107.864843 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: 2.164 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -153.522992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.522992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.522992 (E_RNA) where: Base-Base interactions energy: -60.357 where: short stacking energy: -53.307 Base-Backbone interact. energy: 0.065 local terms energy: -93.231315 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -2.156 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -161.619287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.619287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.619287 (E_RNA) where: Base-Base interactions energy: -79.132 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.381 local terms energy: -82.107009 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -7.251 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -526.841119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841119 (E_RNA) where: Base-Base interactions energy: -352.242 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.012 local terms energy: -174.587536 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -467.546689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.546689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.546689 (E_RNA) where: Base-Base interactions energy: -302.358 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.106 local terms energy: -165.082956 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -38.719 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -431.827023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.827023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.827023 (E_RNA) where: Base-Base interactions energy: -271.737 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.008 local terms energy: -160.082446 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.444 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -424.124674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.124674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.124674 (E_RNA) where: Base-Base interactions energy: -282.611 where: short stacking energy: -141.886 Base-Backbone interact. energy: 2.730 local terms energy: -144.243627 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -35.298 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -419.213385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.213385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.213385 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -126.050 Base-Backbone interact. energy: -0.220 local terms energy: -147.019957 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -36.540 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -389.842970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.842970 (E_RNA) where: Base-Base interactions energy: -245.829 where: short stacking energy: -125.937 Base-Backbone interact. energy: 2.771 local terms energy: -146.784664 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -32.248 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -344.679283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.679283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.679283 (E_RNA) where: Base-Base interactions energy: -220.601 where: short stacking energy: -110.845 Base-Backbone interact. energy: 0.732 local terms energy: -124.810553 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -20.484 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -160.547629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.547629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.547629 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -46.950 Base-Backbone interact. energy: -0.455 local terms energy: -110.375062 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -2.582 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: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -169.611351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.611351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.611351 (E_RNA) where: Base-Base interactions energy: -79.822 where: short stacking energy: -52.019 Base-Backbone interact. energy: 0.828 local terms energy: -90.617182 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -142.403741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.403741 (E_RNA) where: Base-Base interactions energy: -45.703 where: short stacking energy: -44.399 Base-Backbone interact. energy: -0.399 local terms energy: -96.301483 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -4.350 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -532.228391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228391 (E_RNA) where: Base-Base interactions energy: -353.615 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.161 local terms energy: -178.451756 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -47.646 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -475.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.518594 (E_RNA) where: Base-Base interactions energy: -309.717 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.384 local terms energy: -165.417344 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -41.302 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -443.582479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.582479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.582479 (E_RNA) where: Base-Base interactions energy: -278.008 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.276 local terms energy: -165.298339 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -50.169 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -420.387373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.387373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.387373 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -140.621 Base-Backbone interact. energy: 1.012 local terms energy: -165.092849 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -39.659 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -433.081703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.081703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.081703 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.772 local terms energy: -158.717469 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -377.055823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.055823 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.290 local terms energy: -133.763906 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -27.550 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -328.002836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.002836 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -90.727 Base-Backbone interact. energy: -1.261 local terms energy: -120.129092 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -13.341 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: 30 Temperature: 1.250000 Total energy: -214.397163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.397163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.397163 (E_RNA) where: Base-Base interactions energy: -101.820 where: short stacking energy: -65.157 Base-Backbone interact. energy: -0.145 local terms energy: -112.432123 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -14.975 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -156.635405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.635405 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.352 local terms energy: -109.405275 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -6.030 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: 30 Temperature: 1.350000 Total energy: -145.127324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.127324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.127324 (E_RNA) where: Base-Base interactions energy: -49.965 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.475 local terms energy: -94.687608 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 1.250 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -528.177716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.177716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.177716 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.180 local terms energy: -180.673706 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.784 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -493.713650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.713650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.713650 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.384 local terms energy: -170.477697 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.250 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -417.372732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.372732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.372732 (E_RNA) where: Base-Base interactions energy: -263.307 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.329 local terms energy: -153.736657 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -37.082 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -440.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495967 (E_RNA) where: Base-Base interactions energy: -283.820 where: short stacking energy: -143.637 Base-Backbone interact. energy: 0.763 local terms energy: -157.439105 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -39.804 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -419.379873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.379873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.379873 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.227 local terms energy: -162.757253 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -32.880 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -447.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.357541 (E_RNA) where: Base-Base interactions energy: -296.265 where: short stacking energy: -147.853 Base-Backbone interact. energy: -1.764 local terms energy: -149.329182 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -41.386 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -335.347223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.347223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.347223 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -85.131 Base-Backbone interact. energy: 1.234 local terms energy: -136.435401 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -20.427 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -194.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.708329 (E_RNA) where: Base-Base interactions energy: -92.736 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.127 local terms energy: -101.844889 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -7.963 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -168.991914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.991914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.991914 (E_RNA) where: Base-Base interactions energy: -80.214 where: short stacking energy: -71.914 Base-Backbone interact. energy: -0.479 local terms energy: -88.298776 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -9.598 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -164.469679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.469679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.469679 (E_RNA) where: Base-Base interactions energy: -53.002 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.630 local terms energy: -110.837728 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -13.434 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -502.224520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224520 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.209 local terms energy: -171.533359 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.607 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -519.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.711042 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.151 local terms energy: -176.388366 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -23.987 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -454.606725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.606725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.606725 (E_RNA) where: Base-Base interactions energy: -289.748 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.213 local terms energy: -164.645474 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -42.301 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -421.574118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.574118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.574118 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -134.887 Base-Backbone interact. energy: -1.003 local terms energy: -132.395797 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -32.142 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -468.040880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.040880 (E_RNA) where: Base-Base interactions energy: -311.404 where: short stacking energy: -154.073 Base-Backbone interact. energy: 0.670 local terms energy: -157.306528 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -39.705 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -376.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.008676 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.141 local terms energy: -137.920193 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -30.112 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -315.568442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.568442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.568442 (E_RNA) where: Base-Base interactions energy: -195.545 where: short stacking energy: -89.566 Base-Backbone interact. energy: 1.484 local terms energy: -121.507284 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -23.610 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: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -177.532552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.532552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.532552 (E_RNA) where: Base-Base interactions energy: -65.199 where: short stacking energy: -65.199 Base-Backbone interact. energy: -0.488 local terms energy: -111.845529 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -5.275 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -165.194767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.194767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.194767 (E_RNA) where: Base-Base interactions energy: -61.289 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.461 local terms energy: -103.444290 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -8.048 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -155.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.816723 (E_RNA) where: Base-Base interactions energy: -56.569 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.730 local terms energy: -98.517427 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -1.934 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: 33 Temperature: 0.900000 Total energy: -503.709033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.709033 (E_RNA) where: Base-Base interactions energy: -326.454 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.185 local terms energy: -177.070653 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.655 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -514.143155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.143155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143155 (E_RNA) where: Base-Base interactions energy: -341.735 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.007 local terms energy: -172.401457 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -452.650976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.650976 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.146 local terms energy: -166.785805 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -446.935344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.935344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.935344 (E_RNA) where: Base-Base interactions energy: -286.003 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.805 local terms energy: -160.127623 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -33.810 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -390.737638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.737638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737638 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.248 local terms energy: -144.314187 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -340.104356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.104356 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -101.279 Base-Backbone interact. energy: 0.037 local terms energy: -138.432222 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -24.892 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -340.837985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.837985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.837985 (E_RNA) where: Base-Base interactions energy: -229.672 where: short stacking energy: -104.195 Base-Backbone interact. energy: 0.805 local terms energy: -111.971013 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -21.238 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -169.941436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.941436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.941436 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -42.205 Base-Backbone interact. energy: 0.946 local terms energy: -120.862096 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -0.947 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -162.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999961 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -51.471 Base-Backbone interact. energy: 2.611 local terms energy: -99.008245 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.428 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -157.602553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.602553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.602553 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.657 local terms energy: -84.829922 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: 5.008 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -529.067546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067546 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.721 local terms energy: -183.025469 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -55.072 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -509.817200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.817200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.817200 (E_RNA) where: Base-Base interactions energy: -340.033 where: short stacking energy: -162.599 Base-Backbone interact. energy: 1.125 local terms energy: -170.908808 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -46.947 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -431.520144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.520144 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.628 local terms energy: -155.717229 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -42.979 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: 34 Temperature: 1.050000 Total energy: -456.607712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.607712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.607712 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -155.369 Base-Backbone interact. energy: 0.467 local terms energy: -136.555784 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -35.645 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -400.496874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.496874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.496874 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.603 local terms energy: -153.653519 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -34.180 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -342.316114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.316114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.316114 (E_RNA) where: Base-Base interactions energy: -210.869 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.231 local terms energy: -131.215421 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -28.951 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -360.865463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.865463 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.465 local terms energy: -127.462212 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -20.145 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -174.940872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.940872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.940872 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -61.528 Base-Backbone interact. energy: 0.023 local terms energy: -112.733924 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -8.440 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -174.449192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.449192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.449192 (E_RNA) where: Base-Base interactions energy: -71.438 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.692 local terms energy: -102.319557 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -11.537 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -143.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.295171 (E_RNA) where: Base-Base interactions energy: -59.276 where: short stacking energy: -39.723 Base-Backbone interact. energy: 0.513 local terms energy: -84.532694 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: 4.980 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -516.084570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.084570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.084570 (E_RNA) where: Base-Base interactions energy: -334.253 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.160 local terms energy: -181.671569 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -53.869 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -513.944358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944358 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.093 local terms energy: -166.074102 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -45.859 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -446.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.023854 (E_RNA) where: Base-Base interactions energy: -291.214 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.242 local terms energy: -154.567997 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -40.532 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -473.507565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.507565 (E_RNA) where: Base-Base interactions energy: -311.130 where: short stacking energy: -148.141 Base-Backbone interact. energy: 0.645 local terms energy: -163.022712 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -423.831807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.831807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.831807 (E_RNA) where: Base-Base interactions energy: -278.368 where: short stacking energy: -144.072 Base-Backbone interact. energy: 0.132 local terms energy: -145.595969 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -39.834 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -363.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.552968 (E_RNA) where: Base-Base interactions energy: -227.941 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.915 local terms energy: -134.696649 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -28.000 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -366.192437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.192437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.192437 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -114.454 Base-Backbone interact. energy: 2.322 local terms energy: -144.574139 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -35.582 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -175.543806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543806 (E_RNA) where: Base-Base interactions energy: -58.783 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.198 local terms energy: -116.562257 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -7.761 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -154.497456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.497456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.497456 (E_RNA) where: Base-Base interactions energy: -52.588 where: short stacking energy: -47.471 Base-Backbone interact. energy: 0.496 local terms energy: -102.405658 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -0.274 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -177.556805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.556805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.556805 (E_RNA) where: Base-Base interactions energy: -79.695 where: short stacking energy: -42.743 Base-Backbone interact. energy: -1.170 local terms energy: -96.691225 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -0.799 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -517.787202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.787202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787202 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.239 local terms energy: -175.334139 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -47.407 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: 36 Temperature: 0.950000 Total energy: -498.011231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011231 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.752 local terms energy: -161.680995 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -19.744 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -444.678113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.678113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.678113 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.029 local terms energy: -169.908168 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -44.682 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -464.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375543 (E_RNA) where: Base-Base interactions energy: -303.822 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.848 local terms energy: -159.705611 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -38.129 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -430.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.788599 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -137.822 Base-Backbone interact. energy: -1.396 local terms energy: -166.519829 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -41.364 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -367.589537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.589537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.589537 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.374 local terms energy: -135.764153 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -24.439 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -357.517374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.517374 (E_RNA) where: Base-Base interactions energy: -219.331 where: short stacking energy: -94.985 Base-Backbone interact. energy: -0.219 local terms energy: -137.967338 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -31.588 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -246.046881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.046881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.046881 (E_RNA) where: Base-Base interactions energy: -146.365 where: short stacking energy: -64.171 Base-Backbone interact. energy: 0.288 local terms energy: -99.970340 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -6.693 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -161.881407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.881407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.881407 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -55.784 Base-Backbone interact. energy: 0.136 local terms energy: -101.844331 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -4.992 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -147.510288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.510288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.510288 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -49.276 Base-Backbone interact. energy: 1.244 local terms energy: -93.009365 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: 3.318 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -527.881047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.881047 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.154 local terms energy: -167.156328 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.105 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -500.898761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.898761 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.298 local terms energy: -170.921247 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -45.952 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -460.893684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.893684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.893684 (E_RNA) where: Base-Base interactions energy: -289.415 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.318 local terms energy: -171.161333 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -46.682 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -457.146359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.146359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.146359 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -141.225 Base-Backbone interact. energy: -1.509 local terms energy: -162.872537 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.552 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -419.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.754589 (E_RNA) where: Base-Base interactions energy: -259.826 where: short stacking energy: -138.366 Base-Backbone interact. energy: -0.087 local terms energy: -159.841250 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -38.979 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -390.127630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.127630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.127630 (E_RNA) where: Base-Base interactions energy: -245.027 where: short stacking energy: -112.253 Base-Backbone interact. energy: -0.920 local terms energy: -144.180596 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -33.756 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -348.247932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247932 (E_RNA) where: Base-Base interactions energy: -230.100 where: short stacking energy: -109.769 Base-Backbone interact. energy: 0.553 local terms energy: -118.701275 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -20.280 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -288.893454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.893454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.893454 (E_RNA) where: Base-Base interactions energy: -167.322 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.413 local terms energy: -121.158369 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -22.418 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -146.211740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.211740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.211740 (E_RNA) where: Base-Base interactions energy: -48.235 where: short stacking energy: -47.744 Base-Backbone interact. energy: 0.832 local terms energy: -98.809417 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -139.997018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.997018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.997018 (E_RNA) where: Base-Base interactions energy: -47.967 where: short stacking energy: -47.495 Base-Backbone interact. energy: -0.546 local terms energy: -91.484513 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -2.574 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -532.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790667 (E_RNA) where: Base-Base interactions energy: -358.998 where: short stacking energy: -160.231 Base-Backbone interact. energy: -1.585 local terms energy: -172.207012 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -519.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615614 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.718 local terms energy: -182.877834 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.561 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -469.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.035824 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.267 local terms energy: -160.763280 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -17.633 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -441.638271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.638271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.638271 (E_RNA) where: Base-Base interactions energy: -285.826 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.164 local terms energy: -155.647822 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.461 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -410.246964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.246964 (E_RNA) where: Base-Base interactions energy: -265.249 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.225 local terms energy: -144.772715 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -25.193 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: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -380.406231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.406231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.406231 (E_RNA) where: Base-Base interactions energy: -235.634 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.197 local terms energy: -144.574758 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -31.260 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -322.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.726421 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -88.588 Base-Backbone interact. energy: -2.366 local terms energy: -119.090321 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -12.882 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -232.989750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.989750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.989750 (E_RNA) where: Base-Base interactions energy: -117.975 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.391 local terms energy: -114.623840 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -13.582 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -175.248863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.248863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.248863 (E_RNA) where: Base-Base interactions energy: -59.136 where: short stacking energy: -55.522 Base-Backbone interact. energy: -0.325 local terms energy: -115.787583 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -6.529 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: 38 Temperature: 1.350000 Total energy: -143.724114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.724114 (E_RNA) where: Base-Base interactions energy: -50.511 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.532 local terms energy: -92.681375 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -0.059 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -553.988022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988022 (E_RNA) where: Base-Base interactions energy: -364.032 where: short stacking energy: -178.676 Base-Backbone interact. energy: -0.101 local terms energy: -189.855483 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -56.187 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: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -496.772156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.772156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772156 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -165.183 Base-Backbone interact. energy: 0.060 local terms energy: -163.361485 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -43.009 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -470.218194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218194 (E_RNA) where: Base-Base interactions energy: -303.442 where: short stacking energy: -147.315 Base-Backbone interact. energy: -2.318 local terms energy: -164.457987 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.829 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -410.270894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.270894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.270894 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.323 local terms energy: -153.461758 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -34.115 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -437.665070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.665070 (E_RNA) where: Base-Base interactions energy: -276.838 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.835 local terms energy: -159.991709 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -46.310 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -377.323192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.323192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.323192 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.742 local terms energy: -131.738981 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -33.293 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -357.797877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.797877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797877 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -99.342 Base-Backbone interact. energy: -0.357 local terms energy: -138.544292 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -21.324 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -179.557463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.557463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.557463 (E_RNA) where: Base-Base interactions energy: -73.662 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.567 local terms energy: -105.328072 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -10.937 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -192.556627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.556627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.556627 (E_RNA) where: Base-Base interactions energy: -84.204 where: short stacking energy: -55.940 Base-Backbone interact. energy: -0.102 local terms energy: -108.249805 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: 0.491 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: 39 Temperature: 1.350000 Total energy: -145.407488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.407488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.407488 (E_RNA) where: Base-Base interactions energy: -56.731 where: short stacking energy: -48.360 Base-Backbone interact. energy: -1.169 local terms energy: -87.506558 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: 7.737 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: 40 Temperature: 0.900000 Total energy: -542.312592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312592 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -169.408 Base-Backbone interact. energy: -1.422 local terms energy: -183.694624 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -55.344 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: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -513.536162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.536162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.536162 (E_RNA) where: Base-Base interactions energy: -333.890 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.084 local terms energy: -179.561424 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -53.140 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: 40 Temperature: 1.000000 Total energy: -475.655683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.655683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655683 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.640 local terms energy: -161.917285 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -43.540 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -416.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.044595 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.167 local terms energy: -147.246451 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -33.651 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -398.611767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.611767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.611767 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.254 local terms energy: -149.849729 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -34.119 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -422.507585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.507585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.507585 (E_RNA) where: Base-Base interactions energy: -274.883 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.060 local terms energy: -147.564424 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -46.547 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -360.252149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.252149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.252149 (E_RNA) where: Base-Base interactions energy: -228.366 where: short stacking energy: -113.233 Base-Backbone interact. energy: -1.402 local terms energy: -130.484863 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -28.807 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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -165.627686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.627686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.627686 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -55.554 Base-Backbone interact. energy: -1.706 local terms energy: -103.148256 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -4.239 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -178.676442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.676442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.676442 (E_RNA) where: Base-Base interactions energy: -77.666 where: short stacking energy: -48.909 Base-Backbone interact. energy: 0.370 local terms energy: -101.380526 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: 0.080 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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -163.798966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.798966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.798966 (E_RNA) where: Base-Base interactions energy: -67.411 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.701 local terms energy: -95.686373 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -11.021 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -533.560664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.560664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560664 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -163.862 Base-Backbone interact. energy: 1.377 local terms energy: -179.997179 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -505.436587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436587 (E_RNA) where: Base-Base interactions energy: -326.121 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.295 local terms energy: -179.020472 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.283 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -470.118704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.118704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.118704 (E_RNA) where: Base-Base interactions energy: -309.610 where: short stacking energy: -154.848 Base-Backbone interact. energy: 0.376 local terms energy: -160.885030 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -44.908 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -424.602566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.602566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.602566 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.191 local terms energy: -164.410120 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -412.026542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.026542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.026542 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.265 local terms energy: -151.234485 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -33.629 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: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -373.836828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.836828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.836828 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -109.900 Base-Backbone interact. energy: 1.925 local terms energy: -121.952553 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -19.751 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -390.537361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537361 (E_RNA) where: Base-Base interactions energy: -248.632 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.629 local terms energy: -141.276494 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -37.141 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -175.104973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.104973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.104973 (E_RNA) where: Base-Base interactions energy: -61.489 where: short stacking energy: -57.029 Base-Backbone interact. energy: -1.195 local terms energy: -112.420781 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -2.601 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -165.884755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.884755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.884755 (E_RNA) where: Base-Base interactions energy: -56.340 where: short stacking energy: -52.495 Base-Backbone interact. energy: 0.127 local terms energy: -109.671239 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -2.724 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: 41 Temperature: 1.350000 Total energy: -150.118119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.118119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.118119 (E_RNA) where: Base-Base interactions energy: -75.401 where: short stacking energy: -40.349 Base-Backbone interact. energy: -0.899 local terms energy: -73.818843 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: 2.894 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -542.942942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.942942 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.018 local terms energy: -176.486398 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -56.521 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -488.188597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.188597 (E_RNA) where: Base-Base interactions energy: -322.682 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.225 local terms energy: -165.282240 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -43.707 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -473.205296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.205296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.205296 (E_RNA) where: Base-Base interactions energy: -307.174 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.210 local terms energy: -165.821469 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -44.843 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -414.024350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.024350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.024350 (E_RNA) where: Base-Base interactions energy: -251.792 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.121 local terms energy: -162.111346 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -37.011 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -437.336501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.336501 (E_RNA) where: Base-Base interactions energy: -291.940 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.577 local terms energy: -144.819191 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -33.493 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -347.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.449695 (E_RNA) where: Base-Base interactions energy: -220.958 where: short stacking energy: -107.655 Base-Backbone interact. energy: -1.339 local terms energy: -125.153123 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -24.929 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -376.061080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.061080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.061080 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.130 local terms energy: -133.216446 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -36.165 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -166.821548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.821548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.821548 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.407 local terms energy: -103.828463 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -17.241 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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -153.175921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.175921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.175921 (E_RNA) where: Base-Base interactions energy: -53.887 where: short stacking energy: -46.524 Base-Backbone interact. energy: -0.798 local terms energy: -98.490697 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -3.039 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -151.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.556313 (E_RNA) where: Base-Base interactions energy: -53.932 where: short stacking energy: -45.841 Base-Backbone interact. energy: 0.841 local terms energy: -98.465857 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -3.753 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -531.135847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135847 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.307 local terms energy: -178.554156 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.693 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -495.498898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.498898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498898 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.735 local terms energy: -180.517352 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.906 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -483.299312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.299312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.299312 (E_RNA) where: Base-Base interactions energy: -324.167 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.175 local terms energy: -158.956745 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -43.609 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -433.966493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.966493 (E_RNA) where: Base-Base interactions energy: -279.984 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.068 local terms energy: -153.914475 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -35.950 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: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -393.728929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.728929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.728929 (E_RNA) where: Base-Base interactions energy: -242.988 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.230 local terms energy: -150.510494 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -31.189 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -373.284285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.284285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.284285 (E_RNA) where: Base-Base interactions energy: -225.738 where: short stacking energy: -121.051 Base-Backbone interact. energy: 0.726 local terms energy: -148.272714 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -33.129 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -331.073708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.073708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.073708 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -96.727 Base-Backbone interact. energy: 0.398 local terms energy: -119.525523 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -17.202 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -177.782118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.782118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.782118 (E_RNA) where: Base-Base interactions energy: -67.373 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.287 local terms energy: -110.122600 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -9.432 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -156.997462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.997462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.997462 (E_RNA) where: Base-Base interactions energy: -54.750 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.147 local terms energy: -102.100079 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -6.372 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -147.116905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.116905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.116905 (E_RNA) where: Base-Base interactions energy: -58.897 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.800 local terms energy: -87.419743 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: 4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -516.036667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036667 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.019 local terms energy: -165.448345 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.568 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -481.519945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519945 (E_RNA) where: Base-Base interactions energy: -317.450 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.467 local terms energy: -163.602850 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.011 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -480.400629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.400629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400629 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.259 local terms energy: -169.609887 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -44.228 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -459.862845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.862845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.862845 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.229 local terms energy: -154.298146 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -36.405 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -408.250873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.250873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.250873 (E_RNA) where: Base-Base interactions energy: -264.371 where: short stacking energy: -117.873 Base-Backbone interact. energy: -2.801 local terms energy: -141.079340 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.511 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -391.725351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.725351 (E_RNA) where: Base-Base interactions energy: -247.275 where: short stacking energy: -127.504 Base-Backbone interact. energy: -0.709 local terms energy: -143.741418 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.558 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -314.865137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.865137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.865137 (E_RNA) where: Base-Base interactions energy: -187.595 where: short stacking energy: -90.587 Base-Backbone interact. energy: -0.259 local terms energy: -127.011816 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -21.481 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -181.659729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.659729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.659729 (E_RNA) where: Base-Base interactions energy: -77.829 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.424 local terms energy: -103.405905 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -2.858 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -225.117709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.117709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.117709 (E_RNA) where: Base-Base interactions energy: -108.500 where: short stacking energy: -69.987 Base-Backbone interact. energy: 2.072 local terms energy: -118.689106 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -9.173 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -154.415421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.415421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.415421 (E_RNA) where: Base-Base interactions energy: -57.032 where: short stacking energy: -44.242 Base-Backbone interact. energy: -0.725 local terms energy: -96.659173 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: 2.655 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -521.894969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.894969 (E_RNA) where: Base-Base interactions energy: -353.339 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.498 local terms energy: -168.057645 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.015 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -496.956970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.956970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.956970 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.210 local terms energy: -169.315154 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.933 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -480.290163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.290163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.290163 (E_RNA) where: Base-Base interactions energy: -308.454 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.200 local terms energy: -171.636854 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -45.179 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -464.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.243901 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -154.090 Base-Backbone interact. energy: -1.312 local terms energy: -162.302703 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -40.665 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -414.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.686164 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.105 local terms energy: -150.137292 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -36.622 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -370.602354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.602354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602354 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -122.771 Base-Backbone interact. energy: -1.329 local terms energy: -143.355529 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -33.919 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -328.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.024886 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.182 local terms energy: -114.179208 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -23.442 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: 45 Temperature: 1.250000 Total energy: -303.780416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.780416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.780416 (E_RNA) where: Base-Base interactions energy: -174.521 where: short stacking energy: -90.684 Base-Backbone interact. energy: 1.991 local terms energy: -131.250202 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -16.798 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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -152.489335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.489335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.489335 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -50.875 Base-Backbone interact. energy: 2.505 local terms energy: -100.752549 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -2.920 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -144.891090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.891090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.891090 (E_RNA) where: Base-Base interactions energy: -58.045 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.468 local terms energy: -86.377253 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: 10.638 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: 46 Temperature: 0.900000 Total energy: -529.105034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105034 (E_RNA) where: Base-Base interactions energy: -349.636 where: short stacking energy: -160.124 Base-Backbone interact. energy: 0.352 local terms energy: -179.820378 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.125 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -494.401574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.401574 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -156.520 Base-Backbone interact. energy: 1.187 local terms energy: -166.593119 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -467.303150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.303150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.303150 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.707 local terms energy: -153.848778 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.667 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -475.433108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.433108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433108 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.119 local terms energy: -168.602692 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.919 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -394.422564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.422564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.422564 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -114.782 Base-Backbone interact. energy: -1.914 local terms energy: -155.299018 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.046 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -350.422276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422276 (E_RNA) where: Base-Base interactions energy: -211.901 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.828 local terms energy: -137.693443 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -28.378 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -304.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.926787 (E_RNA) where: Base-Base interactions energy: -177.447 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.497 local terms energy: -126.982753 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -19.358 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -319.127441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.127441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.127441 (E_RNA) where: Base-Base interactions energy: -191.102 where: short stacking energy: -84.071 Base-Backbone interact. energy: 0.074 local terms energy: -128.099866 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -17.774 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -165.316026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.316026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.316026 (E_RNA) where: Base-Base interactions energy: -51.420 where: short stacking energy: -48.036 Base-Backbone interact. energy: 0.261 local terms energy: -114.157281 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -9.899 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -132.351200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.351200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.351200 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.467 local terms energy: -94.973449 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: 5.183 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -525.237841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.237841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237841 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.108 local terms energy: -176.715620 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.133 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -493.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.315879 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -155.479 Base-Backbone interact. energy: -1.415 local terms energy: -167.534961 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -51.093 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -471.460263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.460263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.460263 (E_RNA) where: Base-Base interactions energy: -305.458 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.144 local terms energy: -165.858274 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -37.588 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -463.588156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.588156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.588156 (E_RNA) where: Base-Base interactions energy: -307.475 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.451 local terms energy: -155.661572 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -45.652 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -397.654907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.654907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.654907 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -123.980 Base-Backbone interact. energy: 0.594 local terms energy: -153.148453 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -39.839 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -377.378502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.378502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.378502 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.829 local terms energy: -141.937735 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -28.526 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -347.051272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.051272 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.242 local terms energy: -141.339408 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -308.742173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.742173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.742173 (E_RNA) where: Base-Base interactions energy: -208.625 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.015 local terms energy: -100.101285 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -18.623 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -154.664121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.664121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.664121 (E_RNA) where: Base-Base interactions energy: -57.148 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.361 local terms energy: -97.155067 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: 3.275 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -140.161042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.161042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.161042 (E_RNA) where: Base-Base interactions energy: -38.745 where: short stacking energy: -36.777 Base-Backbone interact. energy: 0.675 local terms energy: -102.091273 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: 3.578 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -517.372241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.372241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.372241 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -171.648 Base-Backbone interact. energy: 0.545 local terms energy: -158.260980 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.326 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: 48 Temperature: 0.950000 Total energy: -488.338372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.338372 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.986 local terms energy: -159.803098 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -43.391 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -467.290416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290416 (E_RNA) where: Base-Base interactions energy: -299.898 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.318 local terms energy: -167.075164 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -38.828 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -467.109601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.109601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.109601 (E_RNA) where: Base-Base interactions energy: -321.549 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.514 local terms energy: -145.045840 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -41.200 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -388.604472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.604472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.604472 (E_RNA) where: Base-Base interactions energy: -237.867 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.197 local terms energy: -150.540268 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -34.818 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -386.866913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.866913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.866913 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.091 local terms energy: -148.020211 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -35.468 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -410.682176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.682176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.682176 (E_RNA) where: Base-Base interactions energy: -262.104 where: short stacking energy: -119.886 Base-Backbone interact. energy: -1.792 local terms energy: -146.786395 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -19.383 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -326.149785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.149785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.149785 (E_RNA) where: Base-Base interactions energy: -198.766 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.232 local terms energy: -127.152094 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -22.426 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -168.966194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.966194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.966194 (E_RNA) where: Base-Base interactions energy: -74.896 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.246 local terms energy: -93.824165 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.235 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -156.286501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.286501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.286501 (E_RNA) where: Base-Base interactions energy: -52.430 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.751 local terms energy: -103.105448 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -5.809 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -525.011210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.011210 (E_RNA) where: Base-Base interactions energy: -348.002 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.143 local terms energy: -176.866505 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -476.484844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.484844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484844 (E_RNA) where: Base-Base interactions energy: -318.307 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.654 local terms energy: -157.524638 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -37.325 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -487.651049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651049 (E_RNA) where: Base-Base interactions energy: -324.365 where: short stacking energy: -151.570 Base-Backbone interact. energy: 0.506 local terms energy: -163.792534 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -43.590 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: 49 Temperature: 1.050000 Total energy: -463.946075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.946075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946075 (E_RNA) where: Base-Base interactions energy: -307.898 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.384 local terms energy: -155.663732 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -38.678 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -405.485723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.485723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.485723 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.153 local terms energy: -148.464802 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.515 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -389.615573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615573 (E_RNA) where: Base-Base interactions energy: -243.847 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.199 local terms energy: -145.569440 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -27.181 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -399.828157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.828157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.828157 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -120.977 Base-Backbone interact. energy: 1.614 local terms energy: -135.330933 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -33.480 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -310.531584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.531584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.531584 (E_RNA) where: Base-Base interactions energy: -196.488 where: short stacking energy: -87.499 Base-Backbone interact. energy: -0.446 local terms energy: -113.597776 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -158.512971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.512971 (E_RNA) where: Base-Base interactions energy: -51.427 where: short stacking energy: -51.427 Base-Backbone interact. energy: 0.390 local terms energy: -107.476020 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -143.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.042275 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -45.858 Base-Backbone interact. energy: -1.703 local terms energy: -94.157925 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -21.115 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -531.886770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.886770 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.100 local terms energy: -181.994969 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -52.745 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -492.837021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.837021 (E_RNA) where: Base-Base interactions energy: -317.088 where: short stacking energy: -157.158 Base-Backbone interact. energy: 1.142 local terms energy: -176.890323 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -22.644 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -468.899229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899229 (E_RNA) where: Base-Base interactions energy: -312.010 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.222 local terms energy: -156.666382 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.214 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: 50 Temperature: 1.050000 Total energy: -481.902323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.902323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902323 (E_RNA) where: Base-Base interactions energy: -316.997 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.080 local terms energy: -164.825643 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -44.218 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: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -421.788733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.788733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.788733 (E_RNA) where: Base-Base interactions energy: -276.914 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.186 local terms energy: -144.688415 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.496 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -396.727387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.727387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.727387 (E_RNA) where: Base-Base interactions energy: -243.036 where: short stacking energy: -120.618 Base-Backbone interact. energy: 0.563 local terms energy: -154.254704 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -34.469 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -354.795930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.795930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.795930 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -108.682 Base-Backbone interact. energy: -0.307 local terms energy: -132.462081 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.413 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -304.636483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.636483 (E_RNA) where: Base-Base interactions energy: -192.803 where: short stacking energy: -80.826 Base-Backbone interact. energy: -1.353 local terms energy: -110.480394 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -13.049 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -186.063726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.063726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063726 (E_RNA) where: Base-Base interactions energy: -69.971 where: short stacking energy: -68.866 Base-Backbone interact. energy: 1.324 local terms energy: -117.416651 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -8.396 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -190.270332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.270332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.270332 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -55.835 Base-Backbone interact. energy: 3.963 local terms energy: -97.714596 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -3.310 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -542.089846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089846 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.138 local terms energy: -184.395832 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.954 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -476.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.793968 (E_RNA) where: Base-Base interactions energy: -315.656 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.975 local terms energy: -160.163052 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -35.004 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: 51 Temperature: 1.000000 Total energy: -472.902154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.902154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.902154 (E_RNA) where: Base-Base interactions energy: -305.114 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.730 local terms energy: -167.058850 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.967 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -467.411958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.411958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.411958 (E_RNA) where: Base-Base interactions energy: -303.937 where: short stacking energy: -143.912 Base-Backbone interact. energy: 0.849 local terms energy: -164.324359 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.780 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -419.391620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.391620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.391620 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -135.426 Base-Backbone interact. energy: 3.335 local terms energy: -157.208443 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -41.074 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -390.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.238702 (E_RNA) where: Base-Base interactions energy: -244.312 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.721 local terms energy: -145.205620 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -36.530 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -351.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.001382 (E_RNA) where: Base-Base interactions energy: -199.734 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.906 local terms energy: -150.361340 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -25.840 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -308.409354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.409354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.409354 (E_RNA) where: Base-Base interactions energy: -189.458 where: short stacking energy: -78.554 Base-Backbone interact. energy: 0.503 local terms energy: -119.454310 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -18.509 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -160.590658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.590658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.590658 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -58.000 Base-Backbone interact. energy: 1.008 local terms energy: -101.526382 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -185.777748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.777748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.777748 (E_RNA) where: Base-Base interactions energy: -89.704 where: short stacking energy: -48.480 Base-Backbone interact. energy: -0.885 local terms energy: -95.188933 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: 3.750 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -541.014054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014054 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -158.921 Base-Backbone interact. energy: 1.846 local terms energy: -181.484614 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -474.713134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.713134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.713134 (E_RNA) where: Base-Base interactions energy: -313.310 where: short stacking energy: -142.791 Base-Backbone interact. energy: 0.057 local terms energy: -161.460651 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -35.983 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -483.059897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059897 (E_RNA) where: Base-Base interactions energy: -311.233 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.681 local terms energy: -171.145728 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -471.608211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.608211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.608211 (E_RNA) where: Base-Base interactions energy: -315.934 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.234 local terms energy: -155.440061 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -43.165 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -409.245730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.245730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.245730 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -120.800 Base-Backbone interact. energy: -1.693 local terms energy: -149.897341 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -37.371 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -388.603846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.603846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.603846 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -114.601 Base-Backbone interact. energy: 0.105 local terms energy: -148.066004 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -33.358 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -336.755988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755988 (E_RNA) where: Base-Base interactions energy: -213.715 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.256 local terms energy: -122.784500 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -305.200308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.200308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.200308 (E_RNA) where: Base-Base interactions energy: -178.250 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.081 local terms energy: -126.869505 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -26.947 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -165.164126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.164126 (E_RNA) where: Base-Base interactions energy: -68.003 where: short stacking energy: -62.946 Base-Backbone interact. energy: -1.370 local terms energy: -95.790872 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 0.474 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -143.151185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.151185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.151185 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.443 local terms energy: -100.513941 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: 1.610 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -534.202229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.202229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.202229 (E_RNA) where: Base-Base interactions energy: -347.024 where: short stacking energy: -160.106 Base-Backbone interact. energy: 1.379 local terms energy: -188.557799 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -485.952602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.952602 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.326 local terms energy: -170.657666 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -40.181 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -478.084972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.084972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084972 (E_RNA) where: Base-Base interactions energy: -321.472 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.302 local terms energy: -156.311411 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -33.832 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -475.619393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.619393 (E_RNA) where: Base-Base interactions energy: -323.012 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.154 local terms energy: -152.452885 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -43.922 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -413.472489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.472489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.472489 (E_RNA) where: Base-Base interactions energy: -266.782 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.543 local terms energy: -146.148107 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -34.137 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: 53 Temperature: 1.150000 Total energy: -342.801946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.801946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.801946 (E_RNA) where: Base-Base interactions energy: -219.306 where: short stacking energy: -101.440 Base-Backbone interact. energy: -1.331 local terms energy: -122.165279 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -25.715 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -278.334296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.334296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.334296 (E_RNA) where: Base-Base interactions energy: -185.296 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.837 local terms energy: -92.200615 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -2.999 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -318.388228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.388228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.388228 (E_RNA) where: Base-Base interactions energy: -183.342 where: short stacking energy: -102.441 Base-Backbone interact. energy: -1.854 local terms energy: -133.192998 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -26.167 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -166.864885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.864885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.864885 (E_RNA) where: Base-Base interactions energy: -68.179 where: short stacking energy: -61.531 Base-Backbone interact. energy: -1.076 local terms energy: -97.609586 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -12.850 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -161.346174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.346174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.346174 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -40.302 Base-Backbone interact. energy: 0.112 local terms energy: -100.360751 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: 2.691 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -517.562696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.562696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.562696 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.490 local terms energy: -176.565645 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.770 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -520.223023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223023 (E_RNA) where: Base-Base interactions energy: -342.511 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.011 local terms energy: -177.701248 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -49.325 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: 54 Temperature: 1.000000 Total energy: -477.884900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.884900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.884900 (E_RNA) where: Base-Base interactions energy: -320.198 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.449 local terms energy: -157.237427 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -42.777 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -441.215793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.215793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.215793 (E_RNA) where: Base-Base interactions energy: -292.960 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.440 local terms energy: -147.816084 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -29.493 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -440.878086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.878086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.878086 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.308 local terms energy: -152.027127 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -43.544 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -365.598968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598968 (E_RNA) where: Base-Base interactions energy: -239.913 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.536 local terms energy: -125.150116 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -27.144 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -319.733763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.733763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.733763 (E_RNA) where: Base-Base interactions energy: -195.952 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.228 local terms energy: -123.553453 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -22.808 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -290.007006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.007006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.007006 (E_RNA) where: Base-Base interactions energy: -183.185 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.146 local terms energy: -106.676702 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -15.244 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -162.965334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.965334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.965334 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.673 local terms energy: -88.657621 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: 6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.213181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.213181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.213181 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -23.572 Base-Backbone interact. energy: 2.863 local terms energy: -99.903216 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -20.595 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -522.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590389 (E_RNA) where: Base-Base interactions energy: -340.008 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.184 local terms energy: -182.398471 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -48.483 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -511.030544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.030544 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.502 local terms energy: -176.846077 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -52.775 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -479.625761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.625761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.625761 (E_RNA) where: Base-Base interactions energy: -317.639 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.193 local terms energy: -161.793358 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -38.598 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -459.620940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.620940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.620940 (E_RNA) where: Base-Base interactions energy: -310.221 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.281 local terms energy: -149.119110 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -34.172 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -434.744913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.744913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.744913 (E_RNA) where: Base-Base interactions energy: -292.744 where: short stacking energy: -138.046 Base-Backbone interact. energy: 1.012 local terms energy: -143.013628 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.455 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: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -372.251794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.251794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251794 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.327 local terms energy: -141.460149 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -30.030 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -278.353905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353905 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.535 local terms energy: -116.323162 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -10.873 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -311.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446548 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.257 local terms energy: -120.132729 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -25.366 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -166.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.726201 (E_RNA) where: Base-Base interactions energy: -59.277 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.375 local terms energy: -107.074202 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: 0.765 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -132.753239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.753239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.753239 (E_RNA) where: Base-Base interactions energy: -32.917 where: short stacking energy: -32.877 Base-Backbone interact. energy: -0.671 local terms energy: -99.165169 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: 1.039 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -533.973805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973805 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.072 local terms energy: -168.652720 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -50.566 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -503.016635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.016635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016635 (E_RNA) where: Base-Base interactions energy: -346.806 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.907 local terms energy: -155.303098 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -44.462 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -495.876209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.876209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.876209 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -168.896 Base-Backbone interact. energy: 0.288 local terms energy: -155.502386 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -39.652 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -463.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.867125 (E_RNA) where: Base-Base interactions energy: -311.164 where: short stacking energy: -128.289 Base-Backbone interact. energy: -0.303 local terms energy: -152.400313 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -32.495 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -416.006021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.006021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.006021 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.543 local terms energy: -147.100017 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -34.399 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -396.489426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.489426 (E_RNA) where: Base-Base interactions energy: -262.104 where: short stacking energy: -112.637 Base-Backbone interact. energy: 0.421 local terms energy: -134.806462 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -30.042 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -306.610306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.610306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.610306 (E_RNA) where: Base-Base interactions energy: -173.208 where: short stacking energy: -76.029 Base-Backbone interact. energy: -1.598 local terms energy: -131.804928 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -15.285 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: 56 Temperature: 1.250000 Total energy: -237.279429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.279429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.279429 (E_RNA) where: Base-Base interactions energy: -133.460 where: short stacking energy: -67.208 Base-Backbone interact. energy: -1.333 local terms energy: -102.486207 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -3.574 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -162.624891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.624891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.624891 (E_RNA) where: Base-Base interactions energy: -60.089 where: short stacking energy: -60.089 Base-Backbone interact. energy: 1.855 local terms energy: -104.390731 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -7.928 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -138.780782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.780782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.780782 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.263 local terms energy: -93.393539 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -2.701 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -540.504809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.504809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.504809 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -174.563 Base-Backbone interact. energy: 0.333 local terms energy: -176.093094 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.059 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -501.142945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.142945 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.573 local terms energy: -167.353012 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -487.947035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.947035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.947035 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -148.556 Base-Backbone interact. energy: 0.373 local terms energy: -162.837375 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -41.981 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -479.288180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.288180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.288180 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.870 local terms energy: -160.537822 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -445.257404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.257404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.257404 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.491 local terms energy: -153.903189 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -44.137 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: 57 Temperature: 1.150000 Total energy: -395.364467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.364467 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.171 local terms energy: -135.702134 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -35.213 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -300.582265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.582265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.582265 (E_RNA) where: Base-Base interactions energy: -191.135 where: short stacking energy: -86.427 Base-Backbone interact. energy: 1.767 local terms energy: -111.214027 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -16.108 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -242.749928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.749928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.749928 (E_RNA) where: Base-Base interactions energy: -124.164 where: short stacking energy: -59.411 Base-Backbone interact. energy: -1.039 local terms energy: -117.546832 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -10.589 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -161.697143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.697143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.697143 (E_RNA) where: Base-Base interactions energy: -62.410 where: short stacking energy: -45.313 Base-Backbone interact. energy: 0.032 local terms energy: -99.319110 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -5.060 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -145.752155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.752155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.752155 (E_RNA) where: Base-Base interactions energy: -43.628 where: short stacking energy: -35.511 Base-Backbone interact. energy: -1.268 local terms energy: -100.855927 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -528.272146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272146 (E_RNA) where: Base-Base interactions energy: -358.286 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.252 local terms energy: -169.734129 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.730 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -499.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307112 (E_RNA) where: Base-Base interactions energy: -338.596 where: short stacking energy: -161.856 Base-Backbone interact. energy: -1.873 local terms energy: -158.837398 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -33.022 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -478.447170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.447170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.447170 (E_RNA) where: Base-Base interactions energy: -313.928 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.166 local terms energy: -164.685030 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -45.703 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -476.177135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.177135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.177135 (E_RNA) where: Base-Base interactions energy: -320.266 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.105 local terms energy: -155.806525 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -40.166 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -430.341596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.341596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.341596 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.403 local terms energy: -166.942461 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -43.724 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -382.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108867 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.779 local terms energy: -134.938185 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -31.773 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -353.729626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.729626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.729626 (E_RNA) where: Base-Base interactions energy: -216.496 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.885 local terms energy: -136.348696 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -22.613 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -237.764507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.764507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.764507 (E_RNA) where: Base-Base interactions energy: -134.832 where: short stacking energy: -73.273 Base-Backbone interact. energy: -1.305 local terms energy: -101.627933 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -8.429 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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -199.721082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.721082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.721082 (E_RNA) where: Base-Base interactions energy: -106.446 where: short stacking energy: -59.634 Base-Backbone interact. energy: -0.143 local terms energy: -93.131391 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -11.663 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -164.265126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.265126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.265126 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -48.418 Base-Backbone interact. energy: -1.017 local terms energy: -98.122076 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: 4.784 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -516.320142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.320142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.320142 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.226 local terms energy: -185.648641 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -51.262 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -494.458915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.458915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.458915 (E_RNA) where: Base-Base interactions energy: -341.207 where: short stacking energy: -154.367 Base-Backbone interact. energy: -1.777 local terms energy: -151.474242 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -480.409202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.409202 (E_RNA) where: Base-Base interactions energy: -322.602 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.069 local terms energy: -157.738205 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -42.072 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -477.773383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.773383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.773383 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -165.176 Base-Backbone interact. energy: 0.489 local terms energy: -155.903870 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.106 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -414.003077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.003077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.003077 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.880 local terms energy: -146.969603 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.466 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -353.016409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.016409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.016409 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -113.770 Base-Backbone interact. energy: -1.302 local terms energy: -123.964213 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -28.771 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -347.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499365 (E_RNA) where: Base-Base interactions energy: -206.103 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.884 local terms energy: -140.512332 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -21.361 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -259.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.689870 (E_RNA) where: Base-Base interactions energy: -150.114 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.449 local terms energy: -109.127102 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -10.473 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -151.424825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.424825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.424825 (E_RNA) where: Base-Base interactions energy: -46.643 where: short stacking energy: -39.033 Base-Backbone interact. energy: -0.231 local terms energy: -104.550149 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 2.410 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -151.840502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.840502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.840502 (E_RNA) where: Base-Base interactions energy: -56.960 where: short stacking energy: -45.386 Base-Backbone interact. energy: 1.514 local terms energy: -96.394602 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -0.240 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -507.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.546012 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.412 local terms energy: -169.753160 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -39.300 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -515.659143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.659143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.659143 (E_RNA) where: Base-Base interactions energy: -339.319 where: short stacking energy: -159.163 Base-Backbone interact. energy: -1.002 local terms energy: -175.338400 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.882 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -493.754686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.754686 (E_RNA) where: Base-Base interactions energy: -331.426 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.591 local terms energy: -161.737742 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -44.355 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -461.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.827988 (E_RNA) where: Base-Base interactions energy: -296.865 where: short stacking energy: -131.934 Base-Backbone interact. energy: -1.907 local terms energy: -163.056038 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -35.697 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -394.427925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.427925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.427925 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -120.212 Base-Backbone interact. energy: 0.783 local terms energy: -149.620320 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -30.220 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -371.372684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.372684 (E_RNA) where: Base-Base interactions energy: -227.802 where: short stacking energy: -104.341 Base-Backbone interact. energy: -1.032 local terms energy: -142.537981 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -31.922 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -338.475712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.475712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.475712 (E_RNA) where: Base-Base interactions energy: -213.440 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.473 local terms energy: -124.562248 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -23.319 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -251.712852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.712852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.712852 (E_RNA) where: Base-Base interactions energy: -148.373 where: short stacking energy: -82.494 Base-Backbone interact. energy: -1.982 local terms energy: -101.358226 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -9.354 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -157.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.932019 (E_RNA) where: Base-Base interactions energy: -44.230 where: short stacking energy: -44.230 Base-Backbone interact. energy: 1.115 local terms energy: -114.817543 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -9.625 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -163.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.692940 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -43.549 Base-Backbone interact. energy: -1.378 local terms energy: -89.168310 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 10.201 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -510.041190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.041190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041190 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.619 local terms energy: -172.660691 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -38.726 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -517.272689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272689 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.695 local terms energy: -176.555100 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -491.945015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.945015 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.735 local terms energy: -167.874224 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -19.162 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -467.604455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.604455 (E_RNA) where: Base-Base interactions energy: -306.781 where: short stacking energy: -143.572 Base-Backbone interact. energy: -1.115 local terms energy: -159.707897 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -21.690 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -410.728060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.728060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.728060 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.565 local terms energy: -152.500717 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -35.222 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -398.263094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.263094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.263094 (E_RNA) where: Base-Base interactions energy: -247.925 where: short stacking energy: -123.979 Base-Backbone interact. energy: -1.341 local terms energy: -148.998025 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -39.511 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -328.439974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.439974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439974 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.839 local terms energy: -124.170126 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -19.307 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -252.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.083881 (E_RNA) where: Base-Base interactions energy: -134.340 where: short stacking energy: -81.917 Base-Backbone interact. energy: 1.176 local terms energy: -118.918942 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -156.151489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.151489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.151489 (E_RNA) where: Base-Base interactions energy: -66.094 where: short stacking energy: -56.861 Base-Backbone interact. energy: -0.325 local terms energy: -89.732792 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: 0.681 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -160.812797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.812797 (E_RNA) where: Base-Base interactions energy: -53.071 where: short stacking energy: -52.256 Base-Backbone interact. energy: -1.178 local terms energy: -106.562984 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -4.473 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -522.972437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972437 (E_RNA) where: Base-Base interactions energy: -345.350 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.477 local terms energy: -177.145416 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -42.681 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -528.466973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466973 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.509 local terms energy: -169.356340 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -490.422232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422232 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.403 local terms energy: -157.792540 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -469.291140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291140 (E_RNA) where: Base-Base interactions energy: -308.868 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.242 local terms energy: -160.180678 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.308 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -416.987232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.987232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.987232 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.253 local terms energy: -160.527602 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -37.425 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: 62 Temperature: 1.150000 Total energy: -384.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.382844 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.193 local terms energy: -146.141510 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -26.848 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -304.633560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.633560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.633560 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.557 local terms energy: -112.307466 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -19.934 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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -250.167667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.167667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.167667 (E_RNA) where: Base-Base interactions energy: -149.514 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.896 local terms energy: -99.757744 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -17.790 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -156.353268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.353268 (E_RNA) where: Base-Base interactions energy: -56.764 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.365 local terms energy: -99.224557 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -14.622 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: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -155.695129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.695129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.695129 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.505 local terms energy: -95.260313 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -0.706 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -513.420705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.420705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.420705 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.582 local terms energy: -174.561357 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -43.795 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -519.600082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.600082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600082 (E_RNA) where: Base-Base interactions energy: -343.192 where: short stacking energy: -158.384 Base-Backbone interact. energy: 0.903 local terms energy: -177.310126 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -49.455 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -509.675448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.675448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675448 (E_RNA) where: Base-Base interactions energy: -332.430 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.670 local terms energy: -176.575317 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.583 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: 63 Temperature: 1.050000 Total energy: -445.427198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.427198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.427198 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.732 local terms energy: -146.339944 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -31.958 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -421.781234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.781234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.781234 (E_RNA) where: Base-Base interactions energy: -260.636 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.579 local terms energy: -160.565902 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -45.993 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -394.759471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759471 (E_RNA) where: Base-Base interactions energy: -246.784 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.024 local terms energy: -147.951614 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -31.932 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -339.666751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.666751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666751 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -99.474 Base-Backbone interact. energy: 2.915 local terms energy: -121.196645 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -20.213 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -234.327480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.327480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.327480 (E_RNA) where: Base-Base interactions energy: -124.322 where: short stacking energy: -73.593 Base-Backbone interact. energy: -0.612 local terms energy: -109.393439 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -10.947 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -160.045277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.045277 (E_RNA) where: Base-Base interactions energy: -57.624 where: short stacking energy: -57.724 Base-Backbone interact. energy: -0.134 local terms energy: -102.286862 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -146.959135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.959135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.959135 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.623 local terms energy: -103.534587 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -0.171 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -526.296520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.296520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296520 (E_RNA) where: Base-Base interactions energy: -352.534 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.745 local terms energy: -173.017883 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -52.881 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -509.778363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.778363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.778363 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.219 local terms energy: -175.775207 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -46.202 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -467.465664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.465664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.465664 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -145.313 Base-Backbone interact. energy: -1.505 local terms energy: -149.431894 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -15.948 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -469.098890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.098890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.098890 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.352 local terms energy: -166.097589 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -42.738 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -397.048465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.048465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.048465 (E_RNA) where: Base-Base interactions energy: -246.279 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.948 local terms energy: -149.821625 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -31.416 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -400.281678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.281678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.281678 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.176 local terms energy: -140.473873 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.243 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -339.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010164 (E_RNA) where: Base-Base interactions energy: -210.522 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.196 local terms energy: -128.291693 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -20.666 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -299.791064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.791064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.791064 (E_RNA) where: Base-Base interactions energy: -170.063 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.464 local terms energy: -129.264470 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -21.263 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: 64 Temperature: 1.300000 Total energy: -182.042119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.042119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.042119 (E_RNA) where: Base-Base interactions energy: -71.668 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.609 local terms energy: -109.765274 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -8.343 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -159.815200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.815200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.815200 (E_RNA) where: Base-Base interactions energy: -47.709 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.933 local terms energy: -111.173959 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: 0.059 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -524.968069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968069 (E_RNA) where: Base-Base interactions energy: -341.480 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.755 local terms energy: -182.732796 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -55.603 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -502.232895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.232895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.232895 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -172.069 Base-Backbone interact. energy: -1.720 local terms energy: -167.965707 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -42.853 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -494.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.980558 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -142.926 Base-Backbone interact. energy: -1.337 local terms energy: -164.240409 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -42.812 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -486.642898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.642898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.642898 (E_RNA) where: Base-Base interactions energy: -318.950 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.676 local terms energy: -167.017131 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.520 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -385.429039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429039 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.295 local terms energy: -141.654950 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -28.372 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -398.284209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.284209 (E_RNA) where: Base-Base interactions energy: -254.926 where: short stacking energy: -117.025 Base-Backbone interact. energy: -1.029 local terms energy: -142.328971 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.760 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: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -365.387247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.387247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.387247 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -104.823 Base-Backbone interact. energy: 0.342 local terms energy: -121.163334 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -21.625 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -320.914729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.914729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.914729 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -93.403 Base-Backbone interact. energy: -1.324 local terms energy: -121.511015 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -18.238 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -170.476059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.476059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.476059 (E_RNA) where: Base-Base interactions energy: -74.087 where: short stacking energy: -67.026 Base-Backbone interact. energy: 0.565 local terms energy: -96.954264 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -7.753 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -155.608205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.608205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.608205 (E_RNA) where: Base-Base interactions energy: -69.570 where: short stacking energy: -42.795 Base-Backbone interact. energy: 0.247 local terms energy: -86.285955 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: 2.666 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -539.809168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809168 (E_RNA) where: Base-Base interactions energy: -357.986 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.645 local terms energy: -181.177846 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -481.616115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.616115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616115 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -153.672 Base-Backbone interact. energy: -1.631 local terms energy: -154.189886 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -37.551 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -479.600421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.600421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.600421 (E_RNA) where: Base-Base interactions energy: -309.394 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.474 local terms energy: -169.732360 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.642 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: 66 Temperature: 1.050000 Total energy: -472.650520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.650520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.650520 (E_RNA) where: Base-Base interactions energy: -311.095 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.786 local terms energy: -160.769584 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -34.347 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -420.429495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.429495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.429495 (E_RNA) where: Base-Base interactions energy: -269.878 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.453 local terms energy: -150.098901 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.662 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -359.980156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.980156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.980156 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.577 local terms energy: -153.773627 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -34.427 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -357.295694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.295694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.295694 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -98.435 Base-Backbone interact. energy: -1.202 local terms energy: -119.068411 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -16.353 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -349.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.980591 (E_RNA) where: Base-Base interactions energy: -238.502 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.549 local terms energy: -110.929267 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -18.573 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -176.460499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.460499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.460499 (E_RNA) where: Base-Base interactions energy: -78.252 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.224 local terms energy: -97.984595 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -2.777 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: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -143.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.882172 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -49.188 Base-Backbone interact. energy: 3.162 local terms energy: -83.166004 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: 3.930 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -548.973458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973458 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.066 local terms energy: -183.313868 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -53.968 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -500.181334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.181334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181334 (E_RNA) where: Base-Base interactions energy: -323.139 where: short stacking energy: -166.023 Base-Backbone interact. energy: -1.066 local terms energy: -175.976718 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.899 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -477.751152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.751152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.751152 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -148.488 Base-Backbone interact. energy: -1.797 local terms energy: -158.821361 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -35.914 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -444.089681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.089681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.089681 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.581 local terms energy: -151.487518 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -35.368 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -408.510801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.510801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.510801 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.272 local terms energy: -144.149687 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.541 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: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -347.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.817544 (E_RNA) where: Base-Base interactions energy: -207.374 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.461 local terms energy: -139.982454 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -28.173 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -340.364281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.364281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.364281 (E_RNA) where: Base-Base interactions energy: -210.165 where: short stacking energy: -101.120 Base-Backbone interact. energy: -1.286 local terms energy: -128.913246 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -21.628 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -318.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.720719 (E_RNA) where: Base-Base interactions energy: -207.431 where: short stacking energy: -88.498 Base-Backbone interact. energy: -2.231 local terms energy: -109.058736 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -167.887233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.887233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.887233 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -59.745 Base-Backbone interact. energy: 1.329 local terms energy: -97.954351 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: 1.020 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: 67 Temperature: 1.350000 Total energy: -161.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.988469 (E_RNA) where: Base-Base interactions energy: -56.120 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.848 local terms energy: -105.019649 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: 0.304 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -528.388386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.388386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388386 (E_RNA) where: Base-Base interactions energy: -340.760 where: short stacking energy: -175.603 Base-Backbone interact. energy: -1.563 local terms energy: -186.065074 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.193 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: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -528.970252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.970252 (E_RNA) where: Base-Base interactions energy: -362.409 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.166 local terms energy: -166.394936 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -471.459628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.459628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.459628 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.289 local terms energy: -157.850278 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -42.514 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: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -445.287781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.287781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287781 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.211 local terms energy: -146.947190 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -40.005 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -416.443044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.443044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.443044 (E_RNA) where: Base-Base interactions energy: -274.001 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.562 local terms energy: -141.880124 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -45.125 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -373.071303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.071303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071303 (E_RNA) where: Base-Base interactions energy: -234.879 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.428 local terms energy: -137.764385 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.784 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: 68 Temperature: 1.200000 Total energy: -370.882617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.882617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.882617 (E_RNA) where: Base-Base interactions energy: -250.424 where: short stacking energy: -100.503 Base-Backbone interact. energy: -0.526 local terms energy: -119.933383 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -17.957 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -305.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.142830 (E_RNA) where: Base-Base interactions energy: -195.194 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.701 local terms energy: -109.247755 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -18.330 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -179.786267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.786267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.786267 (E_RNA) where: Base-Base interactions energy: -65.537 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.392 local terms energy: -113.857276 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -10.829 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -146.649553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649553 (E_RNA) where: Base-Base interactions energy: -36.840 where: short stacking energy: -36.655 Base-Backbone interact. energy: -0.480 local terms energy: -109.329211 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -3.950 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -526.095937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095937 (E_RNA) where: Base-Base interactions energy: -344.260 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.290 local terms energy: -181.546232 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -52.895 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -524.793348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.793348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.793348 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.004 local terms energy: -182.702863 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -27.838 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -469.414511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.414511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.414511 (E_RNA) where: Base-Base interactions energy: -315.739 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.451 local terms energy: -153.224348 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.224 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -443.370182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.370182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.370182 (E_RNA) where: Base-Base interactions energy: -276.070 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.550 local terms energy: -166.750558 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -46.027 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -443.624777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.624777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.624777 (E_RNA) where: Base-Base interactions energy: -299.657 where: short stacking energy: -139.889 Base-Backbone interact. energy: -1.045 local terms energy: -142.922533 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.238 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -423.141293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.141293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.141293 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.671 local terms energy: -149.011893 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -36.733 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -344.765064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.765064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.765064 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.186 local terms energy: -136.136692 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -264.752801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.752801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.752801 (E_RNA) where: Base-Base interactions energy: -160.417 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.115 local terms energy: -104.220854 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -222.655010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.655010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.655010 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -63.607 Base-Backbone interact. energy: -1.086 local terms energy: -92.754767 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -10.662 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -152.072950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.072950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.072950 (E_RNA) where: Base-Base interactions energy: -66.616 where: short stacking energy: -55.413 Base-Backbone interact. energy: 0.916 local terms energy: -86.373075 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -7.891 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -525.496929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.496929 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.951 local terms energy: -188.714244 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -54.132 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -535.877313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.877313 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -180.204 Base-Backbone interact. energy: -0.085 local terms energy: -185.258277 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -58.936 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -473.079921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.079921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.079921 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.039 local terms energy: -153.226286 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.085 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -432.488371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.488371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.488371 (E_RNA) where: Base-Base interactions energy: -283.339 where: short stacking energy: -141.160 Base-Backbone interact. energy: 0.339 local terms energy: -149.488654 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -40.806 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -468.934798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.934798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.934798 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -150.591 Base-Backbone interact. energy: -1.490 local terms energy: -154.815529 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -40.254 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -393.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267160 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -122.852 Base-Backbone interact. energy: -1.167 local terms energy: -130.689673 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -30.891 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -325.256848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.256848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256848 (E_RNA) where: Base-Base interactions energy: -193.925 where: short stacking energy: -103.262 Base-Backbone interact. energy: -2.119 local terms energy: -129.213245 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -23.627 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -283.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.257078 (E_RNA) where: Base-Base interactions energy: -157.331 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.023 local terms energy: -125.903433 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -19.216 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -243.998909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.998909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.998909 (E_RNA) where: Base-Base interactions energy: -145.640 where: short stacking energy: -69.285 Base-Backbone interact. energy: 1.376 local terms energy: -99.735738 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -10.583 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -155.383497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.383497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.383497 (E_RNA) where: Base-Base interactions energy: -56.698 where: short stacking energy: -56.612 Base-Backbone interact. energy: 0.001 local terms energy: -98.686328 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -10.586 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -537.796423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.796423 (E_RNA) where: Base-Base interactions energy: -354.108 where: short stacking energy: -184.222 Base-Backbone interact. energy: -0.763 local terms energy: -182.925764 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -54.964 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -527.098297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098297 (E_RNA) where: Base-Base interactions energy: -355.778 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.600 local terms energy: -170.720499 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -54.823 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -486.342913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342913 (E_RNA) where: Base-Base interactions energy: -320.369 where: short stacking energy: -146.899 Base-Backbone interact. energy: -1.778 local terms energy: -164.195312 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.526 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -484.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.891284 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.590 local terms energy: -166.597730 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.815 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -425.943564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.943564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.943564 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.191 local terms energy: -170.406524 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -44.040 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -378.823881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.823881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.823881 (E_RNA) where: Base-Base interactions energy: -247.560 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.917 local terms energy: -130.346735 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -30.419 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -359.896804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.896804 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.981 local terms energy: -132.785127 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -27.847 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -287.197230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.197230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.197230 (E_RNA) where: Base-Base interactions energy: -163.662 where: short stacking energy: -87.765 Base-Backbone interact. energy: 1.663 local terms energy: -125.198620 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -14.210 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -286.248634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.248634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.248634 (E_RNA) where: Base-Base interactions energy: -170.247 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.920 local terms energy: -115.081886 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -17.835 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -141.625994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.625994 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -39.939 Base-Backbone interact. energy: -1.618 local terms energy: -97.639502 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: 2.544 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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -542.874227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.874227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874227 (E_RNA) where: Base-Base interactions energy: -357.766 where: short stacking energy: -176.806 Base-Backbone interact. energy: -0.038 local terms energy: -185.069381 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -56.466 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -512.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.990628 (E_RNA) where: Base-Base interactions energy: -343.196 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.091 local terms energy: -169.704036 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.986 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -485.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.205434 (E_RNA) where: Base-Base interactions energy: -313.354 where: short stacking energy: -150.330 Base-Backbone interact. energy: -1.082 local terms energy: -170.769283 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -40.127 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -471.107764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.107764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.107764 (E_RNA) where: Base-Base interactions energy: -319.141 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.049 local terms energy: -151.916933 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.040 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -422.108289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.108289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.108289 (E_RNA) where: Base-Base interactions energy: -268.691 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.070 local terms energy: -153.346901 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -44.268 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -358.474503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.474503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.474503 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.408 local terms energy: -127.973569 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -25.226 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -358.181139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.181139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181139 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.353 local terms energy: -132.091425 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -31.831 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -265.928230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.928230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.928230 (E_RNA) where: Base-Base interactions energy: -167.325 where: short stacking energy: -95.191 Base-Backbone interact. energy: -0.770 local terms energy: -97.832784 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -272.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.515141 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.313 local terms energy: -119.467192 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -7.454 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -149.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.217551 (E_RNA) where: Base-Base interactions energy: -58.748 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.245 local terms energy: -90.225404 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -6.345 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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -542.285179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285179 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.011 local terms energy: -177.885611 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -54.571 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -494.000120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.000120 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -156.371 Base-Backbone interact. energy: 1.199 local terms energy: -161.173929 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -41.568 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -513.817243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817243 (E_RNA) where: Base-Base interactions energy: -338.493 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.228 local terms energy: -175.096268 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -52.825 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -445.663921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.663921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.663921 (E_RNA) where: Base-Base interactions energy: -296.417 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.422 local terms energy: -148.824535 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -414.832601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.832601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.832601 (E_RNA) where: Base-Base interactions energy: -275.834 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.170 local terms energy: -138.828156 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -372.191576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.191576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.191576 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.989 local terms energy: -134.537886 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -26.759 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -322.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.326797 (E_RNA) where: Base-Base interactions energy: -194.050 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.345 local terms energy: -127.931586 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -28.022 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -299.874605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.874605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.874605 (E_RNA) where: Base-Base interactions energy: -168.758 where: short stacking energy: -91.483 Base-Backbone interact. energy: 0.063 local terms energy: -131.179819 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -25.004 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -272.948945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.948945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.948945 (E_RNA) where: Base-Base interactions energy: -164.527 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.380 local terms energy: -108.041602 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -11.156 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -153.416229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.416229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.416229 (E_RNA) where: Base-Base interactions energy: -52.766 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.211 local terms energy: -100.439821 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -1.089 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -541.681092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.681092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681092 (E_RNA) where: Base-Base interactions energy: -357.353 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.212 local terms energy: -184.116227 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -51.943 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: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -488.563688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563688 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.485 local terms energy: -173.268183 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.742 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -511.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516101 (E_RNA) where: Base-Base interactions energy: -334.308 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.654 local terms energy: -176.554479 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.571 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -456.130151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.130151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.130151 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -155.484 Base-Backbone interact. energy: -1.086 local terms energy: -151.744644 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -39.851 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -415.935181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.935181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.935181 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.422 local terms energy: -146.954789 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -33.946 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -357.396017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396017 (E_RNA) where: Base-Base interactions energy: -225.224 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.272 local terms energy: -131.899779 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -22.765 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -353.546052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.546052 (E_RNA) where: Base-Base interactions energy: -229.518 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.761 local terms energy: -123.267220 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -332.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099174 (E_RNA) where: Base-Base interactions energy: -224.478 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.762 local terms energy: -106.858611 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -25.086 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -273.300478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.300478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.300478 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.339 local terms energy: -115.174677 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -26.372 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -153.817398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.817398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.817398 (E_RNA) where: Base-Base interactions energy: -52.028 where: short stacking energy: -49.336 Base-Backbone interact. energy: 2.822 local terms energy: -104.611275 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -10.171 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -546.303868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303868 (E_RNA) where: Base-Base interactions energy: -368.811 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.727 local terms energy: -176.765426 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -54.103 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -496.176083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176083 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.472 local terms energy: -163.436817 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.415 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -502.524163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.524163 (E_RNA) where: Base-Base interactions energy: -337.201 where: short stacking energy: -176.004 Base-Backbone interact. energy: -1.380 local terms energy: -163.942904 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.628 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -497.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828830 (E_RNA) where: Base-Base interactions energy: -333.154 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.589 local terms energy: -164.085227 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.380 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -421.851871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.851871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.851871 (E_RNA) where: Base-Base interactions energy: -276.429 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.042 local terms energy: -145.380883 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -400.048498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048498 (E_RNA) where: Base-Base interactions energy: -256.277 where: short stacking energy: -121.984 Base-Backbone interact. energy: 0.490 local terms energy: -144.261694 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -360.794995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.794995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.794995 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -94.266 Base-Backbone interact. energy: -1.338 local terms energy: -147.789991 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -24.952 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -277.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.768203 (E_RNA) where: Base-Base interactions energy: -179.472 where: short stacking energy: -89.339 Base-Backbone interact. energy: -1.014 local terms energy: -97.282295 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -12.156 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -308.729413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.729413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.729413 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -79.481 Base-Backbone interact. energy: 0.243 local terms energy: -122.285325 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -21.211 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -164.762220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.762220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.762220 (E_RNA) where: Base-Base interactions energy: -80.525 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.771 local terms energy: -83.466331 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -2.491 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -536.310642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.310642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.310642 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.389 local terms energy: -179.710019 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -54.554 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -494.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029739 (E_RNA) where: Base-Base interactions energy: -323.468 where: short stacking energy: -155.190 Base-Backbone interact. energy: 0.079 local terms energy: -170.640591 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -39.481 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -505.951093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.951093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.951093 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -161.812 Base-Backbone interact. energy: -1.201 local terms energy: -173.886544 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.654 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -490.464855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464855 (E_RNA) where: Base-Base interactions energy: -317.106 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.747 local terms energy: -172.612207 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -46.094 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -432.110128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.110128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.110128 (E_RNA) where: Base-Base interactions energy: -284.009 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.148 local terms energy: -147.953744 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -42.070 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -407.359682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.359682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.359682 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -123.151 Base-Backbone interact. energy: -0.695 local terms energy: -121.977313 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -337.807193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.807193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.807193 (E_RNA) where: Base-Base interactions energy: -209.025 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.311 local terms energy: -128.472031 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -23.639 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -284.813096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.813096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.813096 (E_RNA) where: Base-Base interactions energy: -161.126 where: short stacking energy: -88.117 Base-Backbone interact. energy: -1.027 local terms energy: -122.660529 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -21.013 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -317.756636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.756636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.756636 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -83.167 Base-Backbone interact. energy: -1.316 local terms energy: -125.400300 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -18.063 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -136.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.952687 (E_RNA) where: Base-Base interactions energy: -37.153 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.748 local terms energy: -99.051967 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -524.281733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.281733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281733 (E_RNA) where: Base-Base interactions energy: -348.621 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.388 local terms energy: -175.273037 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -57.162 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -507.890379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.890379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890379 (E_RNA) where: Base-Base interactions energy: -344.096 where: short stacking energy: -179.368 Base-Backbone interact. energy: 0.038 local terms energy: -163.833170 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.993 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -481.720293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.720293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.720293 (E_RNA) where: Base-Base interactions energy: -313.749 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.172 local terms energy: -167.799303 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -41.089 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -448.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.581120 (E_RNA) where: Base-Base interactions energy: -294.332 where: short stacking energy: -136.183 Base-Backbone interact. energy: -1.434 local terms energy: -152.815375 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.292 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -431.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.729981 (E_RNA) where: Base-Base interactions energy: -270.846 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.050 local terms energy: -160.833503 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -17.916 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -403.359779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.359779 (E_RNA) where: Base-Base interactions energy: -267.701 where: short stacking energy: -126.202 Base-Backbone interact. energy: 2.849 local terms energy: -138.507714 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -30.817 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -373.580426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.580426 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -111.012 Base-Backbone interact. energy: -2.240 local terms energy: -127.329446 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -24.934 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -336.807112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.807112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.807112 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.971 local terms energy: -127.504090 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.131 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -270.490121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.490121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.490121 (E_RNA) where: Base-Base interactions energy: -155.089 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.796 local terms energy: -114.604787 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -20.503 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -151.252029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.252029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.252029 (E_RNA) where: Base-Base interactions energy: -60.899 where: short stacking energy: -33.037 Base-Backbone interact. energy: 1.021 local terms energy: -91.374388 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: 12.886 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -544.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599302 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.270 local terms energy: -180.416674 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -51.820 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -497.627810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.627810 (E_RNA) where: Base-Base interactions energy: -336.313 where: short stacking energy: -162.888 Base-Backbone interact. energy: 1.572 local terms energy: -162.887157 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -43.613 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -482.936444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.936444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.936444 (E_RNA) where: Base-Base interactions energy: -312.758 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.572 local terms energy: -169.606315 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -45.989 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -449.491142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.491142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.491142 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.467 local terms energy: -148.632832 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -33.730 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -418.274528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.274528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.274528 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.386 local terms energy: -136.567988 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -31.513 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -387.394098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.394098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.394098 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.114 local terms energy: -132.813324 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -28.478 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: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -389.678827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.678827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.678827 (E_RNA) where: Base-Base interactions energy: -246.285 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.305 local terms energy: -143.089377 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -35.210 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -373.448265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.448265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.448265 (E_RNA) where: Base-Base interactions energy: -246.301 where: short stacking energy: -97.524 Base-Backbone interact. energy: 0.647 local terms energy: -127.793939 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.073 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -159.297658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.297658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.297658 (E_RNA) where: Base-Base interactions energy: -50.887 where: short stacking energy: -48.213 Base-Backbone interact. energy: -1.186 local terms energy: -107.224154 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -1.049 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -229.669726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.669726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.669726 (E_RNA) where: Base-Base interactions energy: -126.694 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.578 local terms energy: -102.398037 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -5.267 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -541.075060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075060 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.475 local terms energy: -180.761146 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -53.049 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -512.019613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.019613 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.058 local terms energy: -176.170823 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -43.200 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -489.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.838184 (E_RNA) where: Base-Base interactions energy: -319.065 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.068 local terms energy: -170.704807 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.184 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -459.211476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211476 (E_RNA) where: Base-Base interactions energy: -307.959 where: short stacking energy: -142.489 Base-Backbone interact. energy: -1.827 local terms energy: -149.425418 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -35.389 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -432.820712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.820712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.820712 (E_RNA) where: Base-Base interactions energy: -276.593 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.026 local terms energy: -156.202505 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.480 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: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -452.738113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.738113 (E_RNA) where: Base-Base interactions energy: -290.677 where: short stacking energy: -130.401 Base-Backbone interact. energy: -2.255 local terms energy: -159.805400 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -43.221 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -366.937552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.937552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.937552 (E_RNA) where: Base-Base interactions energy: -223.095 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.377 local terms energy: -143.465356 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -330.456115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.456115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.456115 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -84.431 Base-Backbone interact. energy: 0.299 local terms energy: -112.373673 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -20.123 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -150.259788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.259788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.259788 (E_RNA) where: Base-Base interactions energy: -60.162 where: short stacking energy: -57.966 Base-Backbone interact. energy: 2.101 local terms energy: -92.198098 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -1.106 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -202.956044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.956044 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.309 local terms energy: -105.511367 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -1.002 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -518.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142230 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -175.721 Base-Backbone interact. energy: 0.255 local terms energy: -182.818759 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -52.219 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -526.326555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.326555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326555 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.002 local terms energy: -176.011775 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -473.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515119 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -163.698 Base-Backbone interact. energy: 1.721 local terms energy: -164.905207 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -46.884 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -458.986875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.986875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986875 (E_RNA) where: Base-Base interactions energy: -304.126 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.432 local terms energy: -154.429499 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.945 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -486.616524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.616524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616524 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -147.644 Base-Backbone interact. energy: 0.152 local terms energy: -167.406142 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.238 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -413.456354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.456354 (E_RNA) where: Base-Base interactions energy: -259.369 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.119 local terms energy: -153.967588 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -39.757 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -312.561471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.561471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.561471 (E_RNA) where: Base-Base interactions energy: -186.836 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.704 local terms energy: -125.021307 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -12.584 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -342.638965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.638965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.638965 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -114.180 Base-Backbone interact. energy: -1.252 local terms energy: -140.218064 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -31.856 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -261.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.155827 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -77.316 Base-Backbone interact. energy: 0.341 local terms energy: -117.494983 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -23.981 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -154.939422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.939422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.939422 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -53.945 Base-Backbone interact. energy: -0.310 local terms energy: -99.992553 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.793 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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -521.843254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.843254 (E_RNA) where: Base-Base interactions energy: -348.370 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.038 local terms energy: -173.435745 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.439 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -522.877009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877009 (E_RNA) where: Base-Base interactions energy: -350.245 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.101 local terms energy: -172.530703 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.910 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -474.443371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443371 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.221 local terms energy: -170.477184 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -47.612 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -508.679164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.679164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679164 (E_RNA) where: Base-Base interactions energy: -344.604 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.316 local terms energy: -163.758917 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -50.136 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -459.045345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.045345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.045345 (E_RNA) where: Base-Base interactions energy: -306.139 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.433 local terms energy: -152.473932 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.851 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -410.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.990628 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.950 local terms energy: -154.834177 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -37.194 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -311.779776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.779776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.779776 (E_RNA) where: Base-Base interactions energy: -182.100 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.179 local terms energy: -129.500687 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -17.491 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -284.005414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.005414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.005414 (E_RNA) where: Base-Base interactions energy: -170.995 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.408 local terms energy: -112.602194 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -16.802 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -332.653959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.653959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.653959 (E_RNA) where: Base-Base interactions energy: -226.380 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.795 local terms energy: -105.478329 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -24.887 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -150.683833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.683833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.683833 (E_RNA) where: Base-Base interactions energy: -61.055 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.514 local terms energy: -89.114722 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 5.116 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -528.165957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165957 (E_RNA) where: Base-Base interactions energy: -345.473 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.003 local terms energy: -182.689698 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -54.686 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -521.486270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.486270 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.131 local terms energy: -183.049142 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -25.622 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -502.250968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.250968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250968 (E_RNA) where: Base-Base interactions energy: -332.985 where: short stacking energy: -158.856 Base-Backbone interact. energy: -1.673 local terms energy: -167.592417 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.748 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: 82 Temperature: 1.050000 Total energy: -479.456447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456447 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.509 local terms energy: -156.210213 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -49.814 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -426.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.629150 (E_RNA) where: Base-Base interactions energy: -273.426 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.074 local terms energy: -153.129037 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -40.438 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: 82 Temperature: 1.150000 Total energy: -427.005599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.005599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.005599 (E_RNA) where: Base-Base interactions energy: -275.731 where: short stacking energy: -127.163 Base-Backbone interact. energy: -1.269 local terms energy: -150.005956 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -32.361 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -290.263349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.263349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263349 (E_RNA) where: Base-Base interactions energy: -167.910 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.684 local terms energy: -121.669296 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -16.711 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -307.252555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.252555 (E_RNA) where: Base-Base interactions energy: -179.431 where: short stacking energy: -78.310 Base-Backbone interact. energy: 0.745 local terms energy: -128.567053 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -20.145 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -299.437614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.437614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.437614 (E_RNA) where: Base-Base interactions energy: -176.171 where: short stacking energy: -77.588 Base-Backbone interact. energy: -1.797 local terms energy: -121.469158 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -11.738 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -173.781814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.781814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.781814 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.489 local terms energy: -107.041579 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -4.989 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -544.528524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.528524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528524 (E_RNA) where: Base-Base interactions energy: -366.130 where: short stacking energy: -180.010 Base-Backbone interact. energy: -0.752 local terms energy: -177.646035 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -55.612 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -522.077284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.077284 (E_RNA) where: Base-Base interactions energy: -341.503 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.011 local terms energy: -180.563588 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -54.169 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -524.388223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388223 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -162.439 Base-Backbone interact. energy: 0.008 local terms energy: -162.773451 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.570 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -485.289459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.289459 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.101 local terms energy: -176.613831 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -46.292 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -424.539568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.539568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.539568 (E_RNA) where: Base-Base interactions energy: -276.933 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.505 local terms energy: -147.101905 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -33.051 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -430.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.384707 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.251 local terms energy: -134.399764 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -33.233 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -303.769257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.769257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.769257 (E_RNA) where: Base-Base interactions energy: -171.409 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.480 local terms energy: -131.880412 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -22.298 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -347.534166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.534166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.534166 (E_RNA) where: Base-Base interactions energy: -204.851 where: short stacking energy: -108.163 Base-Backbone interact. energy: 0.827 local terms energy: -143.509868 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -32.395 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -273.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.921773 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -74.391 Base-Backbone interact. energy: 0.074 local terms energy: -119.375695 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -18.433 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -150.746771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.746771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.746771 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.516 local terms energy: -86.649830 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -3.776 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -547.567926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567926 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.209 local terms energy: -178.451096 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.048 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -506.585300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.585300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585300 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.333 local terms energy: -177.340491 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.825 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -482.703305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.703305 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.873 local terms energy: -164.481956 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -45.380 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -488.708869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708869 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.108 local terms energy: -158.626471 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -403.378030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.378030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.378030 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.263 local terms energy: -139.904340 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -33.675 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -381.430869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.430869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430869 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -110.827 Base-Backbone interact. energy: -1.545 local terms energy: -135.159479 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -22.707 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -325.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.278364 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.241 local terms energy: -116.355617 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -23.902 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -276.914981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.914981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914981 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -91.110 Base-Backbone interact. energy: -0.649 local terms energy: -106.342595 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -13.408 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -152.617757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.617757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.617757 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.338 local terms energy: -101.721520 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 0.103 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -250.556595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.556595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.556595 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.481 local terms energy: -106.390993 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -12.456 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -555.910686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910686 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.166 local terms energy: -187.645154 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -54.767 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: 85 Temperature: 0.950000 Total energy: -509.683251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683251 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.096 local terms energy: -169.410324 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.348 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -478.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.935973 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.501 local terms energy: -158.612177 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -41.005 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -497.307056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.307056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.307056 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.748 local terms energy: -163.753223 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -47.300 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -392.266454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.266454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.266454 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.477 local terms energy: -138.557765 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -36.705 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: 85 Temperature: 1.150000 Total energy: -369.447933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.447933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.447933 (E_RNA) where: Base-Base interactions energy: -242.024 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.010 local terms energy: -127.413878 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -22.760 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -318.249251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.249251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.249251 (E_RNA) where: Base-Base interactions energy: -192.325 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.845 local terms energy: -125.078612 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -273.352484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.352484 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -81.490 Base-Backbone interact. energy: -1.298 local terms energy: -113.650934 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -12.079 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -165.010267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.010267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.010267 (E_RNA) where: Base-Base interactions energy: -70.955 where: short stacking energy: -48.200 Base-Backbone interact. energy: 0.241 local terms energy: -94.295607 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: 5.034 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -261.707910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.707910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.707910 (E_RNA) where: Base-Base interactions energy: -153.657 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.406 local terms energy: -107.644858 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -17.609 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -541.978120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.978120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.978120 (E_RNA) where: Base-Base interactions energy: -361.001 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.006 local terms energy: -180.971163 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -54.926 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -513.324981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.324981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324981 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.570 local terms energy: -171.057756 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -56.120 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -518.285116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.285116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285116 (E_RNA) where: Base-Base interactions energy: -340.709 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.056 local terms energy: -177.519927 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -46.772 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -453.679602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.679602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.679602 (E_RNA) where: Base-Base interactions energy: -296.479 where: short stacking energy: -142.711 Base-Backbone interact. energy: 0.984 local terms energy: -158.184821 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -40.346 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -425.808919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.808919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.808919 (E_RNA) where: Base-Base interactions energy: -272.852 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.248 local terms energy: -152.708759 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.500 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -350.995974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.995974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.995974 (E_RNA) where: Base-Base interactions energy: -211.288 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.163 local terms energy: -139.545047 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -25.530 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -327.339405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.339405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.339405 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.546 local terms energy: -128.085287 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -21.785 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -277.351351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.351351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.351351 (E_RNA) where: Base-Base interactions energy: -154.584 where: short stacking energy: -75.452 Base-Backbone interact. energy: -0.416 local terms energy: -122.351262 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -229.931381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.931381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.931381 (E_RNA) where: Base-Base interactions energy: -115.052 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.860 local terms energy: -114.020039 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -8.698 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -151.207712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.207712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.207712 (E_RNA) where: Base-Base interactions energy: -57.289 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.678 local terms energy: -93.240175 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 2.642 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -541.547542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.547542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547542 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -176.659 Base-Backbone interact. energy: 0.934 local terms energy: -185.561057 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -55.984 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -534.147779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147779 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.053 local terms energy: -178.611330 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -511.335120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.335120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335120 (E_RNA) where: Base-Base interactions energy: -341.776 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.110 local terms energy: -169.449494 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -54.263 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -463.468528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.468528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.468528 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.711 local terms energy: -154.835732 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -40.190 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -406.795733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795733 (E_RNA) where: Base-Base interactions energy: -261.791 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.332 local terms energy: -144.673453 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -33.760 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -332.843608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.843608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843608 (E_RNA) where: Base-Base interactions energy: -205.805 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.683 local terms energy: -126.355090 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -25.637 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: 87 Temperature: 1.200000 Total energy: -326.449262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.449262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.449262 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.955 local terms energy: -119.907904 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -21.195 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -262.303724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.303724 (E_RNA) where: Base-Base interactions energy: -150.974 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.356 local terms energy: -110.973838 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -15.880 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -290.468486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.468486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468486 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.276 local terms energy: -107.681676 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -18.878 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -165.715279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.715279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.715279 (E_RNA) where: Base-Base interactions energy: -69.539 where: short stacking energy: -55.130 Base-Backbone interact. energy: 1.460 local terms energy: -97.636177 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -5.599 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -542.679312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679312 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.106 local terms energy: -171.888710 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.300 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -525.531312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.531312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531312 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.099 local terms energy: -162.602424 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -18.724 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -493.159137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.159137 (E_RNA) where: Base-Base interactions energy: -318.493 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.727 local terms energy: -173.938934 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.373 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -471.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.645927 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.033 local terms energy: -160.389971 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.978 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -421.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.547518 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.231 local terms energy: -152.750462 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -35.088 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -353.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.189544 (E_RNA) where: Base-Base interactions energy: -229.123 where: short stacking energy: -99.857 Base-Backbone interact. energy: -1.216 local terms energy: -122.849885 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.096 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -284.143968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.143968 (E_RNA) where: Base-Base interactions energy: -164.796 where: short stacking energy: -84.459 Base-Backbone interact. energy: -1.715 local terms energy: -117.633616 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -18.658 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -322.372290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372290 (E_RNA) where: Base-Base interactions energy: -195.496 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.256 local terms energy: -126.619983 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -18.174 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -254.006047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.006047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.006047 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.305 local terms energy: -115.051384 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -14.803 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -150.257253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.257253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.257253 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -43.396 Base-Backbone interact. energy: -0.997 local terms energy: -97.273756 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 8.001 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -540.285248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285248 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -179.940 Base-Backbone interact. energy: -0.639 local terms energy: -176.831804 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -56.845 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -514.209302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209302 (E_RNA) where: Base-Base interactions energy: -344.102 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.446 local terms energy: -169.660960 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -51.590 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -506.937159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937159 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -167.360 Base-Backbone interact. energy: 1.001 local terms energy: -185.888087 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -54.306 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -445.243012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.243012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.243012 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.102 local terms energy: -173.014985 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -43.447 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: 89 Temperature: 1.100000 Total energy: -463.547610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.547610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.547610 (E_RNA) where: Base-Base interactions energy: -303.157 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.995 local terms energy: -159.395584 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -39.418 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -385.337072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.337072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.337072 (E_RNA) where: Base-Base interactions energy: -241.619 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.655 local terms energy: -143.063153 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -29.812 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -317.839222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.839222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.839222 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.737 local terms energy: -116.164087 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -24.081 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -247.985725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.985725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.985725 (E_RNA) where: Base-Base interactions energy: -139.230 where: short stacking energy: -86.168 Base-Backbone interact. energy: 0.966 local terms energy: -109.722369 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -12.973 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -200.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.374987 (E_RNA) where: Base-Base interactions energy: -106.397 where: short stacking energy: -55.485 Base-Backbone interact. energy: -1.407 local terms energy: -92.570953 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -7.454 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -163.020103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.020103 (E_RNA) where: Base-Base interactions energy: -64.894 where: short stacking energy: -45.873 Base-Backbone interact. energy: -0.568 local terms energy: -97.558252 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -535.596851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596851 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.006 local terms energy: -187.085963 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -50.455 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -536.600607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.600607 (E_RNA) where: Base-Base interactions energy: -358.307 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.034 local terms energy: -178.259907 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.268 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -505.280406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280406 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.300 local terms energy: -167.101277 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -53.022 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -442.616989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.616989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.616989 (E_RNA) where: Base-Base interactions energy: -289.209 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.103 local terms energy: -153.304576 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -43.583 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -456.652781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.652781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652781 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.078 local terms energy: -158.631980 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -42.661 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -383.153889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.153889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153889 (E_RNA) where: Base-Base interactions energy: -230.393 where: short stacking energy: -105.740 Base-Backbone interact. energy: -1.205 local terms energy: -151.555972 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -34.417 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -308.025226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025226 (E_RNA) where: Base-Base interactions energy: -165.552 where: short stacking energy: -73.239 Base-Backbone interact. energy: -1.242 local terms energy: -141.231448 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -20.467 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -261.007016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.007016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.007016 (E_RNA) where: Base-Base interactions energy: -136.353 where: short stacking energy: -81.507 Base-Backbone interact. energy: -1.164 local terms energy: -123.490150 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -14.394 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -153.815589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.815589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.815589 (E_RNA) where: Base-Base interactions energy: -45.758 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.487 local terms energy: -107.570136 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -172.938924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.938924 (E_RNA) where: Base-Base interactions energy: -75.709 where: short stacking energy: -37.911 Base-Backbone interact. energy: 0.009 local terms energy: -97.238965 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -9.308 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -532.549355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549355 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -180.692 Base-Backbone interact. energy: -0.028 local terms energy: -172.132789 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -58.006 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -555.128614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128614 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.615 local terms energy: -180.163848 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.155 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -507.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177528 (E_RNA) where: Base-Base interactions energy: -345.549 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.016 local terms energy: -161.612602 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -47.543 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: 91 Temperature: 1.050000 Total energy: -462.255455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.255455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.255455 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.698 local terms energy: -155.504058 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.987 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -401.847516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.847516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.847516 (E_RNA) where: Base-Base interactions energy: -264.899 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.075 local terms energy: -136.874029 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.471 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -384.288354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.288354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.288354 (E_RNA) where: Base-Base interactions energy: -241.754 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.795 local terms energy: -141.738637 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -33.018 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -324.609313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.609313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.609313 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -93.434 Base-Backbone interact. energy: -1.002 local terms energy: -120.366960 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -23.997 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -284.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.881353 (E_RNA) where: Base-Base interactions energy: -167.488 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.643 local terms energy: -116.750181 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -14.539 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -157.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.925677 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -51.261 Base-Backbone interact. energy: -0.938 local terms energy: -104.271582 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: 0.115 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -155.843523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.843523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.843523 (E_RNA) where: Base-Base interactions energy: -49.317 where: short stacking energy: -48.650 Base-Backbone interact. energy: -0.955 local terms energy: -105.571862 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -552.040868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040868 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.934 local terms energy: -178.105608 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.329 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -518.347956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.347956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.347956 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.212 local terms energy: -182.620148 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -54.756 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -502.407557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.407557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407557 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.155 local terms energy: -172.144459 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.851 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -465.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.931233 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.205 local terms energy: -160.755261 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -44.890 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -404.784297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.784297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.784297 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.156 local terms energy: -154.689059 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -32.917 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -388.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208001 (E_RNA) where: Base-Base interactions energy: -254.109 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.749 local terms energy: -133.349899 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -28.214 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -324.984785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.984785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984785 (E_RNA) where: Base-Base interactions energy: -194.999 where: short stacking energy: -103.549 Base-Backbone interact. energy: -1.527 local terms energy: -128.459548 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -23.813 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -296.449101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.449101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.449101 (E_RNA) where: Base-Base interactions energy: -173.757 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.388 local terms energy: -122.304041 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -17.357 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -160.698675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.698675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.698675 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -61.874 Base-Backbone interact. energy: -0.252 local terms energy: -87.962240 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -11.289 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -148.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.582259 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -49.072 Base-Backbone interact. energy: -0.144 local terms energy: -98.495732 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -0.973 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -568.158921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158921 (E_RNA) where: Base-Base interactions energy: -381.672 where: short stacking energy: -165.863 Base-Backbone interact. energy: -1.051 local terms energy: -185.435374 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.748 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -525.202703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202703 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.457 local terms energy: -173.267371 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -482.431448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.431448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431448 (E_RNA) where: Base-Base interactions energy: -307.879 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.401 local terms energy: -174.151091 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -41.996 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: 93 Temperature: 1.050000 Total energy: -476.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.390828 (E_RNA) where: Base-Base interactions energy: -316.447 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.329 local terms energy: -159.615133 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.159 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -383.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443134 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.830 local terms energy: -153.558575 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -34.204 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -419.424105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.424105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.424105 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.028 local terms energy: -144.078104 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -37.097 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -300.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.762537 (E_RNA) where: Base-Base interactions energy: -178.133 where: short stacking energy: -83.854 Base-Backbone interact. energy: -0.956 local terms energy: -121.673913 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -20.471 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -256.015830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.015830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.015830 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.819 local terms energy: -105.066894 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -13.041 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -152.766634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.766634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.766634 (E_RNA) where: Base-Base interactions energy: -54.372 where: short stacking energy: -50.017 Base-Backbone interact. energy: 1.590 local terms energy: -99.984392 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -0.606 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -161.038816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.038816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.038816 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.303 local terms energy: -124.887686 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -7.441 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -554.152229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152229 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.895 local terms energy: -176.633412 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -52.412 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -515.669751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.669751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669751 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.015 local terms energy: -174.121618 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -51.372 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -480.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.753134 (E_RNA) where: Base-Base interactions energy: -331.187 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.151 local terms energy: -149.415002 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -41.483 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -468.702774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702774 (E_RNA) where: Base-Base interactions energy: -305.278 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.115 local terms energy: -163.309446 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -43.688 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -410.195310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.195310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.195310 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.263 local terms energy: -140.783759 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.214 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -405.825233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.825233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.825233 (E_RNA) where: Base-Base interactions energy: -263.121 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.122 local terms energy: -142.582032 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.941 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -313.780804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.780804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780804 (E_RNA) where: Base-Base interactions energy: -194.053 where: short stacking energy: -89.940 Base-Backbone interact. energy: 0.416 local terms energy: -120.144039 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -18.184 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -297.268140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.268140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.268140 (E_RNA) where: Base-Base interactions energy: -161.483 where: short stacking energy: -90.486 Base-Backbone interact. energy: -0.829 local terms energy: -134.955412 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -24.501 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -153.033647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.033647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.033647 (E_RNA) where: Base-Base interactions energy: -58.121 where: short stacking energy: -54.572 Base-Backbone interact. energy: 0.519 local terms energy: -95.431032 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -150.806363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.806363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.806363 (E_RNA) where: Base-Base interactions energy: -50.204 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.382 local terms energy: -100.220861 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -5.639 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: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -567.615838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615838 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.106 local terms energy: -188.808935 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -54.394 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -524.262816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262816 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.102 local terms energy: -166.987696 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.887 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -491.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.593438 (E_RNA) where: Base-Base interactions energy: -327.237 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.082 local terms energy: -164.274959 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -476.768270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.768270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.768270 (E_RNA) where: Base-Base interactions energy: -311.652 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.281 local terms energy: -164.835553 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -51.926 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -403.892450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.892450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.892450 (E_RNA) where: Base-Base interactions energy: -250.919 where: short stacking energy: -104.048 Base-Backbone interact. energy: -1.601 local terms energy: -151.373100 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -39.072 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -412.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710190 (E_RNA) where: Base-Base interactions energy: -262.119 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.044 local terms energy: -150.547628 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -38.168 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -318.615949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.615949 (E_RNA) where: Base-Base interactions energy: -194.026 where: short stacking energy: -94.857 Base-Backbone interact. energy: 0.828 local terms energy: -125.417611 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -17.495 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -276.051611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.051611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.051611 (E_RNA) where: Base-Base interactions energy: -173.204 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.474 local terms energy: -102.373736 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -13.315 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -160.338798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.338798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.338798 (E_RNA) where: Base-Base interactions energy: -69.017 where: short stacking energy: -56.356 Base-Backbone interact. energy: 1.014 local terms energy: -92.335013 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: 0.967 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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -163.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.171002 (E_RNA) where: Base-Base interactions energy: -71.149 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.878 local terms energy: -91.144273 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -2.352 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -558.095001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095001 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -182.288 Base-Backbone interact. energy: -1.636 local terms energy: -173.516159 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -51.016 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -523.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102471 (E_RNA) where: Base-Base interactions energy: -345.417 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.422 local terms energy: -177.263222 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -54.131 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -471.706116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.706116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.706116 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -148.236 Base-Backbone interact. energy: 0.957 local terms energy: -167.668744 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -41.119 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -463.300130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.300130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.300130 (E_RNA) where: Base-Base interactions energy: -312.632 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.121 local terms energy: -149.547137 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -36.982 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: 96 Temperature: 1.100000 Total energy: -391.829563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.829563 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.747 local terms energy: -138.919349 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -37.623 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -397.471679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471679 (E_RNA) where: Base-Base interactions energy: -251.930 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.081 local terms energy: -145.460043 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -38.781 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: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -307.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.331934 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -86.810 Base-Backbone interact. energy: 0.297 local terms energy: -125.764677 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -285.568543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.568543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.568543 (E_RNA) where: Base-Base interactions energy: -179.310 where: short stacking energy: -76.253 Base-Backbone interact. energy: -1.514 local terms energy: -104.745143 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -6.687 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -171.804822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.804822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.804822 (E_RNA) where: Base-Base interactions energy: -67.428 where: short stacking energy: -55.825 Base-Backbone interact. energy: 0.426 local terms energy: -104.803050 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -185.735044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.735044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.735044 (E_RNA) where: Base-Base interactions energy: -89.084 where: short stacking energy: -71.901 Base-Backbone interact. energy: 3.156 local terms energy: -99.807280 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -12.523 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -554.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581120 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.035 local terms energy: -180.985337 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.026 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -516.382195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.382195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.382195 (E_RNA) where: Base-Base interactions energy: -338.045 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.232 local terms energy: -178.104866 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.658 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -484.119418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.119418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.119418 (E_RNA) where: Base-Base interactions energy: -310.136 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.126 local terms energy: -173.857532 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -27.346 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -451.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.309940 (E_RNA) where: Base-Base interactions energy: -299.464 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.039 local terms energy: -151.806966 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -35.119 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: 97 Temperature: 1.100000 Total energy: -373.300051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.300051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300051 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -115.700 Base-Backbone interact. energy: -1.261 local terms energy: -130.147015 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -26.247 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -400.006474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.006474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.006474 (E_RNA) where: Base-Base interactions energy: -251.255 where: short stacking energy: -119.940 Base-Backbone interact. energy: -2.056 local terms energy: -146.695124 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -35.194 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -313.666640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.666640 (E_RNA) where: Base-Base interactions energy: -190.400 where: short stacking energy: -87.669 Base-Backbone interact. energy: -1.321 local terms energy: -121.945433 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -275.197657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.197657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.197657 (E_RNA) where: Base-Base interactions energy: -154.867 where: short stacking energy: -82.925 Base-Backbone interact. energy: 0.323 local terms energy: -120.653585 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -17.883 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -171.796833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.796833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.796833 (E_RNA) where: Base-Base interactions energy: -65.396 where: short stacking energy: -64.421 Base-Backbone interact. energy: 0.010 local terms energy: -106.410745 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -10.550 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -149.370302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.370302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.370302 (E_RNA) where: Base-Base interactions energy: -46.187 where: short stacking energy: -45.512 Base-Backbone interact. energy: 0.207 local terms energy: -103.390563 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -2.724 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -549.497873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497873 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.009 local terms energy: -172.557912 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -518.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008334 (E_RNA) where: Base-Base interactions energy: -336.090 where: short stacking energy: -158.519 Base-Backbone interact. energy: 0.004 local terms energy: -181.922706 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -482.383722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.383722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.383722 (E_RNA) where: Base-Base interactions energy: -311.915 where: short stacking energy: -147.894 Base-Backbone interact. energy: -2.177 local terms energy: -168.292152 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -44.605 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -481.753846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.753846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.753846 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -154.636 Base-Backbone interact. energy: -1.241 local terms energy: -157.210078 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -17.283 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -414.938285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.938285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.938285 (E_RNA) where: Base-Base interactions energy: -264.138 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.069 local terms energy: -150.731664 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -38.618 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -373.484978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.484978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.484978 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.262 local terms energy: -142.914164 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -32.668 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -343.921236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921236 (E_RNA) where: Base-Base interactions energy: -209.714 where: short stacking energy: -100.328 Base-Backbone interact. energy: -0.170 local terms energy: -134.036560 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -24.350 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -247.230099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.230099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.230099 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -69.183 Base-Backbone interact. energy: -1.421 local terms energy: -99.598247 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -163.524766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.524766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.524766 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -50.218 Base-Backbone interact. energy: 2.587 local terms energy: -87.878239 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -1.146 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -143.657176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.657176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.657176 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -45.434 Base-Backbone interact. energy: 0.604 local terms energy: -80.914827 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: 6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -550.323743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.323743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323743 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -169.123 Base-Backbone interact. energy: -1.644 local terms energy: -187.114344 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -52.007 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -526.353044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353044 (E_RNA) where: Base-Base interactions energy: -347.131 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.632 local terms energy: -178.590306 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -54.302 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: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -475.044188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.044188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.044188 (E_RNA) where: Base-Base interactions energy: -311.643 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.243 local terms energy: -163.158078 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.616 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -456.637275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.637275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.637275 (E_RNA) where: Base-Base interactions energy: -291.166 where: short stacking energy: -153.513 Base-Backbone interact. energy: 0.003 local terms energy: -165.473561 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.870 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -435.290518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.290518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.290518 (E_RNA) where: Base-Base interactions energy: -276.977 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.655 local terms energy: -157.657973 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -42.881 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -365.441707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.441707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441707 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.434 local terms energy: -145.532370 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -30.320 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -349.208658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.208658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.208658 (E_RNA) where: Base-Base interactions energy: -229.350 where: short stacking energy: -115.337 Base-Backbone interact. energy: -1.346 local terms energy: -118.513022 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -261.014225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.014225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.014225 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.310 local terms energy: -110.670357 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -18.322 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -154.376535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.376535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.376535 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -45.590 Base-Backbone interact. energy: 0.826 local terms energy: -90.990511 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 8.398 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -179.559689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.559689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.559689 (E_RNA) where: Base-Base interactions energy: -86.751 where: short stacking energy: -50.612 Base-Backbone interact. energy: -0.189 local terms energy: -92.620105 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -2.463 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -554.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848055 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.078 local terms energy: -169.608866 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -54.464 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -518.693036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.693036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.693036 (E_RNA) where: Base-Base interactions energy: -341.927 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.265 local terms energy: -176.501715 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -52.231 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -478.778009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.778009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.778009 (E_RNA) where: Base-Base interactions energy: -313.208 where: short stacking energy: -162.140 Base-Backbone interact. energy: 1.706 local terms energy: -167.275822 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -44.650 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -457.104582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.104582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.104582 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.406 local terms energy: -160.652282 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -41.835 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -434.542459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.542459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.542459 (E_RNA) where: Base-Base interactions energy: -271.545 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.040 local terms energy: -162.957238 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -46.960 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -334.764397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.764397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.764397 (E_RNA) where: Base-Base interactions energy: -202.185 where: short stacking energy: -100.728 Base-Backbone interact. energy: 2.153 local terms energy: -134.732440 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -22.130 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -393.261921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.261921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.261921 (E_RNA) where: Base-Base interactions energy: -256.733 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.062 local terms energy: -136.467153 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -34.778 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -285.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.830506 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.381 local terms energy: -120.090636 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -10.094 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -213.542611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.542611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542611 (E_RNA) where: Base-Base interactions energy: -111.579 where: short stacking energy: -68.800 Base-Backbone interact. energy: 2.128 local terms energy: -104.091651 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -9.619 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -150.470123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.470123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.470123 (E_RNA) where: Base-Base interactions energy: -55.389 where: short stacking energy: -53.902 Base-Backbone interact. energy: 1.736 local terms energy: -96.816646 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: 2.630 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -565.362578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362578 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.115 local terms energy: -182.456232 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -55.915 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -522.567419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567419 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.389 local terms energy: -175.880339 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.515 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -480.566494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.566494 (E_RNA) where: Base-Base interactions energy: -316.543 where: short stacking energy: -162.059 Base-Backbone interact. energy: -1.069 local terms energy: -162.954385 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -43.153 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -439.156655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.156655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.156655 (E_RNA) where: Base-Base interactions energy: -291.206 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.870 local terms energy: -147.081071 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -28.386 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -405.856570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.856570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856570 (E_RNA) where: Base-Base interactions energy: -249.974 where: short stacking energy: -127.763 Base-Backbone interact. energy: 0.473 local terms energy: -156.355796 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -35.701 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -398.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458013 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.440 local terms energy: -157.685833 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -39.133 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -319.265285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.265285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.265285 (E_RNA) where: Base-Base interactions energy: -200.509 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.305 local terms energy: -118.451598 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -15.265 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -306.944453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.944453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.944453 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.315 local terms energy: -113.402284 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -20.337 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: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -216.722703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.722703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.722703 (E_RNA) where: Base-Base interactions energy: -126.122 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.156 local terms energy: -90.444868 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -3.943 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -153.016070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016070 (E_RNA) where: Base-Base interactions energy: -61.542 where: short stacking energy: -40.172 Base-Backbone interact. energy: -0.404 local terms energy: -91.069817 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -566.750251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750251 (E_RNA) where: Base-Base interactions energy: -378.663 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.806 local terms energy: -187.281233 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -57.582 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: 102 Temperature: 0.950000 Total energy: -521.341057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.341057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341057 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.654 local terms energy: -166.054924 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -51.589 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: 102 Temperature: 1.000000 Total energy: -485.838754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.838754 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.290 local terms energy: -160.269184 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -44.004 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -460.802060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.802060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.802060 (E_RNA) where: Base-Base interactions energy: -294.685 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.292 local terms energy: -165.825723 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -396.270653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.270653 (E_RNA) where: Base-Base interactions energy: -247.395 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.416 local terms energy: -148.459580 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -35.157 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -420.371121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.371121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.371121 (E_RNA) where: Base-Base interactions energy: -271.073 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.307 local terms energy: -149.604815 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -37.568 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -334.038088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.038088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.038088 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -92.341 Base-Backbone interact. energy: -1.358 local terms energy: -132.863489 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -25.212 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -275.908162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.908162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.908162 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.021 local terms energy: -130.128989 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -24.015 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -215.843498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.843498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.843498 (E_RNA) where: Base-Base interactions energy: -111.031 where: short stacking energy: -59.409 Base-Backbone interact. energy: -0.936 local terms energy: -103.876855 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -2.543 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -158.320038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.320038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.320038 (E_RNA) where: Base-Base interactions energy: -56.688 where: short stacking energy: -43.972 Base-Backbone interact. energy: -1.162 local terms energy: -100.469539 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: 1.465 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -561.306789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.306789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306789 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -170.293 Base-Backbone interact. energy: 0.596 local terms energy: -183.029347 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -55.853 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -519.132029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132029 (E_RNA) where: Base-Base interactions energy: -340.328 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.678 local terms energy: -178.126247 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.782 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -491.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603452 (E_RNA) where: Base-Base interactions energy: -326.525 where: short stacking energy: -156.342 Base-Backbone interact. energy: -1.447 local terms energy: -163.631412 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -41.455 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -448.130542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.130542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130542 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.925 local terms energy: -132.730534 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -36.192 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -425.531913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.531913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.531913 (E_RNA) where: Base-Base interactions energy: -257.689 where: short stacking energy: -130.947 Base-Backbone interact. energy: -1.094 local terms energy: -166.748782 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.117 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -409.754316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.754316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.754316 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -123.293 Base-Backbone interact. energy: -1.934 local terms energy: -144.592219 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -40.051 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -342.474456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.474456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.474456 (E_RNA) where: Base-Base interactions energy: -209.394 where: short stacking energy: -102.846 Base-Backbone interact. energy: -0.392 local terms energy: -132.688568 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -31.374 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -255.472314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.472314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.472314 (E_RNA) where: Base-Base interactions energy: -144.172 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.138 local terms energy: -111.162137 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -181.644466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.644466 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -52.150 Base-Backbone interact. energy: -0.255 local terms energy: -93.825786 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -0.556 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -144.071212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.071212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.071212 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.301 local terms energy: -97.159433 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -11.422 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -558.785305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.785305 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -179.331 Base-Backbone interact. energy: -0.972 local terms energy: -178.070061 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -523.038251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038251 (E_RNA) where: Base-Base interactions energy: -341.168 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.799 local terms energy: -181.071574 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -50.724 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -500.205677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205677 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.248 local terms energy: -169.531885 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -26.097 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -443.667816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.667816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.667816 (E_RNA) where: Base-Base interactions energy: -302.559 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.481 local terms energy: -140.627851 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.225 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -414.778043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.778043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.778043 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.999 local terms energy: -154.066510 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -43.044 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -423.682723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.682723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.682723 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -125.762 Base-Backbone interact. energy: -1.195 local terms energy: -155.436679 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -34.567 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -354.545915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.545915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.545915 (E_RNA) where: Base-Base interactions energy: -222.365 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.291 local terms energy: -131.889392 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -24.868 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -269.632617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.632617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.632617 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -70.299 Base-Backbone interact. energy: 0.720 local terms energy: -114.987596 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -13.189 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -153.818637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.818637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.818637 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.693 local terms energy: -87.295503 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: 1.539 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -146.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.828842 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.215 local terms energy: -96.345936 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -555.984135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984135 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -159.010 Base-Backbone interact. energy: 0.411 local terms energy: -180.909961 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.451 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -528.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952846 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.053 local terms energy: -172.899774 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -53.791 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -510.063546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.063546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063546 (E_RNA) where: Base-Base interactions energy: -332.765 where: short stacking energy: -160.518 Base-Backbone interact. energy: 0.946 local terms energy: -178.245140 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -25.415 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -467.112971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.112971 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.525 local terms energy: -149.741470 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -31.371 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -397.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.327881 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.442 local terms energy: -158.513131 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -37.535 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -404.125335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.125335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.125335 (E_RNA) where: Base-Base interactions energy: -265.426 where: short stacking energy: -130.078 Base-Backbone interact. energy: -1.279 local terms energy: -137.419990 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -33.676 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -346.959803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.959803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.959803 (E_RNA) where: Base-Base interactions energy: -208.694 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.364 local terms energy: -137.901635 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -24.800 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -292.436027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436027 (E_RNA) where: Base-Base interactions energy: -176.318 where: short stacking energy: -85.910 Base-Backbone interact. energy: -1.123 local terms energy: -114.994806 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -18.374 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -174.750845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.750845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.750845 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.866 local terms energy: -111.121833 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -5.289 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -149.426153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.426153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.426153 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -47.447 Base-Backbone interact. energy: 0.885 local terms energy: -99.021422 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -2.410 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -561.596842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596842 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.194 local terms energy: -187.902655 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -60.059 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -535.823226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823226 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -170.804 Base-Backbone interact. energy: -1.247 local terms energy: -172.420982 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -55.306 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -483.971506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.971506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.971506 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.557 local terms energy: -159.075495 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.073 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -480.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.436876 (E_RNA) where: Base-Base interactions energy: -313.472 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.210 local terms energy: -166.754285 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.089 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -425.199139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.199139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.199139 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -127.308 Base-Backbone interact. energy: 1.065 local terms energy: -161.100590 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -36.279 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -412.170112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.170112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.170112 (E_RNA) where: Base-Base interactions energy: -279.610 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.093 local terms energy: -132.466895 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -34.259 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -348.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.957477 (E_RNA) where: Base-Base interactions energy: -218.495 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.267 local terms energy: -130.195655 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -26.726 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -257.625283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.625283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.625283 (E_RNA) where: Base-Base interactions energy: -138.234 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.070 local terms energy: -119.321051 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -11.367 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -153.551837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.551837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.551837 (E_RNA) where: Base-Base interactions energy: -42.390 where: short stacking energy: -38.057 Base-Backbone interact. energy: -1.652 local terms energy: -109.509820 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -2.791 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -156.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.521410 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -51.911 Base-Backbone interact. energy: 2.536 local terms energy: -89.085725 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: 0.942 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -559.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022476 (E_RNA) where: Base-Base interactions energy: -373.237 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.021 local terms energy: -185.764780 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -58.421 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -527.413137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413137 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -162.983 Base-Backbone interact. energy: 1.039 local terms energy: -179.236211 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -487.572627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572627 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.049 local terms energy: -162.136462 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -44.558 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -477.362180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.362180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.362180 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.275 local terms energy: -161.892498 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -424.543747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.543747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.543747 (E_RNA) where: Base-Base interactions energy: -277.515 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.722 local terms energy: -146.306218 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -41.600 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -426.536974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.536974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.536974 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.300 local terms energy: -156.613281 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -41.248 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -313.748499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.748499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748499 (E_RNA) where: Base-Base interactions energy: -182.432 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.486 local terms energy: -130.830443 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -23.886 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -264.837586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.837586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.837586 (E_RNA) where: Base-Base interactions energy: -149.480 where: short stacking energy: -79.213 Base-Backbone interact. energy: 0.165 local terms energy: -115.522416 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -13.661 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -154.540954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.540954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.540954 (E_RNA) where: Base-Base interactions energy: -57.747 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.612 local terms energy: -96.181899 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: 4.297 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -147.548738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.548738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.548738 (E_RNA) where: Base-Base interactions energy: -58.229 where: short stacking energy: -49.310 Base-Backbone interact. energy: 0.685 local terms energy: -90.005016 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -14.320 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -531.342697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.342697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342697 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.549 local terms energy: -182.586967 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -551.565145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565145 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.180 local terms energy: -172.434389 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -55.588 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -486.773275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.773275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.773275 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -156.163 Base-Backbone interact. energy: -1.165 local terms energy: -162.449188 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.901 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -466.114028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114028 (E_RNA) where: Base-Base interactions energy: -305.903 where: short stacking energy: -150.954 Base-Backbone interact. energy: -1.460 local terms energy: -158.750826 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -43.894 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -437.108693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.108693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.108693 (E_RNA) where: Base-Base interactions energy: -293.639 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.225 local terms energy: -143.243973 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.170 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: 108 Temperature: 1.150000 Total energy: -417.259042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.259042 (E_RNA) where: Base-Base interactions energy: -283.693 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.724 local terms energy: -132.842514 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -39.019 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -278.401281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.401281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.401281 (E_RNA) where: Base-Base interactions energy: -154.341 where: short stacking energy: -74.427 Base-Backbone interact. energy: 4.588 local terms energy: -128.648467 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -20.655 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -301.626306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.626306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626306 (E_RNA) where: Base-Base interactions energy: -183.061 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.157 local terms energy: -118.408351 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -18.113 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -145.657809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.657809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.657809 (E_RNA) where: Base-Base interactions energy: -53.256 where: short stacking energy: -36.176 Base-Backbone interact. energy: 0.073 local terms energy: -92.474328 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: 9.318 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -150.813011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.813011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.813011 (E_RNA) where: Base-Base interactions energy: -50.782 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.041 local terms energy: -99.990244 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -2.518 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -536.485079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.485079 (E_RNA) where: Base-Base interactions energy: -352.868 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.006 local terms energy: -183.611390 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -55.059 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: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -555.129534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129534 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -170.533 Base-Backbone interact. energy: -1.193 local terms energy: -176.160598 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -54.674 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -488.031113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.031113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.031113 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.232 local terms energy: -157.028051 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -41.598 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: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -472.566824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.566824 (E_RNA) where: Base-Base interactions energy: -313.040 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.456 local terms energy: -159.070847 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -51.400 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -462.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.150897 (E_RNA) where: Base-Base interactions energy: -298.319 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.151 local terms energy: -163.680346 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -45.077 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -270.371617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.371617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371617 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -89.147 Base-Backbone interact. energy: 0.345 local terms energy: -125.317782 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -13.779 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -384.958088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.958088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958088 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.039 local terms energy: -131.687484 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.756 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -314.296506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.296506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296506 (E_RNA) where: Base-Base interactions energy: -192.670 where: short stacking energy: -102.466 Base-Backbone interact. energy: -1.411 local terms energy: -120.215410 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -24.834 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -166.976199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.976199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.976199 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -69.050 Base-Backbone interact. energy: 3.235 local terms energy: -99.324632 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -11.037 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -151.500408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.500408 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.396 local terms energy: -97.299259 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -0.958 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -556.875292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875292 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.657 local terms energy: -186.046664 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -56.796 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -515.886101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886101 (E_RNA) where: Base-Base interactions energy: -348.487 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.277 local terms energy: -167.121422 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.166 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -486.211436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.211436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.211436 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.634 local terms energy: -161.456251 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -44.903 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -482.527742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.527742 (E_RNA) where: Base-Base interactions energy: -331.822 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.271 local terms energy: -150.435541 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -43.910 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -452.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.637057 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -140.568 Base-Backbone interact. energy: 1.222 local terms energy: -162.903495 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.083 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -284.555088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.555088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.555088 (E_RNA) where: Base-Base interactions energy: -143.623 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.619 local terms energy: -140.313412 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -22.388 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -363.080032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.080032 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.326 local terms energy: -143.050451 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -33.712 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -293.026669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.026669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.026669 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.815 local terms energy: -121.777262 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -212.626897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.626897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.626897 (E_RNA) where: Base-Base interactions energy: -112.758 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.409 local terms energy: -99.459499 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -3.324 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -140.026309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.026309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.026309 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.130 local terms energy: -82.683112 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.408 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -571.313618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313618 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -183.515 Base-Backbone interact. energy: -0.643 local terms energy: -191.815392 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -58.273 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: 111 Temperature: 0.950000 Total energy: -484.614376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.614376 (E_RNA) where: Base-Base interactions energy: -316.402 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.180 local terms energy: -168.032323 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -43.908 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -524.422391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.422391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422391 (E_RNA) where: Base-Base interactions energy: -358.278 where: short stacking energy: -163.249 Base-Backbone interact. energy: -1.300 local terms energy: -164.844573 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.858 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: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -472.282712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.282712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282712 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.301 local terms energy: -160.770922 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -44.093 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -442.215530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.215530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.215530 (E_RNA) where: Base-Base interactions energy: -281.776 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.101 local terms energy: -160.338390 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -39.624 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -381.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.970001 (E_RNA) where: Base-Base interactions energy: -230.644 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.307 local terms energy: -151.019674 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -35.832 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: 111 Temperature: 1.200000 Total energy: -279.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.228292 (E_RNA) where: Base-Base interactions energy: -158.450 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.288 local terms energy: -120.490181 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -14.947 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -308.191520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191520 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.998 local terms energy: -115.479080 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -26.547 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -223.178361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.178361 (E_RNA) where: Base-Base interactions energy: -115.565 where: short stacking energy: -59.811 Base-Backbone interact. energy: 0.070 local terms energy: -107.683127 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -6.157 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -170.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.673690 (E_RNA) where: Base-Base interactions energy: -82.487 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.277 local terms energy: -87.909438 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -6.795 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -557.675144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675144 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.015 local terms energy: -191.005228 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -50.094 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -485.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080675 (E_RNA) where: Base-Base interactions energy: -310.323 where: short stacking energy: -149.856 Base-Backbone interact. energy: -1.392 local terms energy: -173.366048 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -27.389 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -514.712286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.712286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712286 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -160.575 Base-Backbone interact. energy: 0.798 local terms energy: -167.947583 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.952 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: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -475.329294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.329294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.329294 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.810 local terms energy: -158.777765 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -41.067 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -419.826958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.826958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826958 (E_RNA) where: Base-Base interactions energy: -272.811 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.234 local terms energy: -146.781640 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -37.447 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -420.613511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.613511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.613511 (E_RNA) where: Base-Base interactions energy: -268.200 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.089 local terms energy: -152.324379 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.663 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -342.497319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.497319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.497319 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -104.031 Base-Backbone interact. energy: -0.396 local terms energy: -119.507318 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -17.395 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -256.970446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.970446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.970446 (E_RNA) where: Base-Base interactions energy: -144.570 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.409 local terms energy: -111.991942 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -14.393 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -244.851155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.851155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.851155 (E_RNA) where: Base-Base interactions energy: -132.025 where: short stacking energy: -70.679 Base-Backbone interact. energy: 0.245 local terms energy: -113.071894 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -7.749 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -167.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.133156 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -49.899 Base-Backbone interact. energy: 0.861 local terms energy: -98.246081 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -1.384 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -535.478069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.478069 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -157.897 Base-Backbone interact. energy: -1.111 local terms energy: -175.768763 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.044 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -532.793475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.793475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793475 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -171.219 Base-Backbone interact. energy: 1.062 local terms energy: -178.638318 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.795 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -488.816003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.816003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816003 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -157.219 Base-Backbone interact. energy: 0.699 local terms energy: -165.081064 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -464.308678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.308678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.308678 (E_RNA) where: Base-Base interactions energy: -316.357 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.380 local terms energy: -147.571683 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -38.397 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -389.731261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.731261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731261 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -108.297 Base-Backbone interact. energy: 3.484 local terms energy: -151.103694 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -26.883 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -410.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.382411 (E_RNA) where: Base-Base interactions energy: -259.591 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.126 local terms energy: -150.666208 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -38.922 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -360.453951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.453951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.453951 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.415 local terms energy: -137.917669 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -29.700 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -258.379947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.379947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.379947 (E_RNA) where: Base-Base interactions energy: -139.829 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.880 local terms energy: -117.671177 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -13.488 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -237.691938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.691938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.691938 (E_RNA) where: Base-Base interactions energy: -130.962 where: short stacking energy: -54.121 Base-Backbone interact. energy: -2.652 local terms energy: -104.077842 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -10.483 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -150.697968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.697968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.697968 (E_RNA) where: Base-Base interactions energy: -41.750 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.703 local terms energy: -108.244425 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -1.989 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -548.630819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630819 (E_RNA) where: Base-Base interactions energy: -370.030 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.031 local terms energy: -178.570015 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -52.977 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -526.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733138 (E_RNA) where: Base-Base interactions energy: -345.274 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.165 local terms energy: -181.294242 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.319 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -495.899830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.899830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.899830 (E_RNA) where: Base-Base interactions energy: -342.157 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.156 local terms energy: -153.586433 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -41.399 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -489.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.916365 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.124 local terms energy: -171.020333 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -46.085 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -441.591824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.591824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591824 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.532 local terms energy: -158.653470 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -44.572 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -380.426905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.426905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.426905 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -94.194 Base-Backbone interact. energy: 1.147 local terms energy: -139.692398 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -30.952 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -387.330982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330982 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.335 local terms energy: -150.414155 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -33.512 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -276.953668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.953668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.953668 (E_RNA) where: Base-Base interactions energy: -158.745 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.572 local terms energy: -117.636730 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -234.276322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.276322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.276322 (E_RNA) where: Base-Base interactions energy: -129.939 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.539 local terms energy: -103.798762 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -149.342709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.342709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.342709 (E_RNA) where: Base-Base interactions energy: -56.797 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.966 local terms energy: -91.579620 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -21.254 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -562.699980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.699980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699980 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -177.857 Base-Backbone interact. energy: -0.612 local terms energy: -175.839174 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -488.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254900 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.031 local terms energy: -161.988028 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -45.388 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -510.500588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500588 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.130 local terms energy: -177.655432 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.585 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -474.450791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.450791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.450791 (E_RNA) where: Base-Base interactions energy: -315.078 where: short stacking energy: -159.166 Base-Backbone interact. energy: 1.613 local terms energy: -160.985664 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -45.903 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -423.161112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.161112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161112 (E_RNA) where: Base-Base interactions energy: -266.183 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.511 local terms energy: -156.467512 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -37.256 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -422.321037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.321037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.321037 (E_RNA) where: Base-Base interactions energy: -276.062 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.205 local terms energy: -146.053795 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -356.412957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.412957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412957 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.385 local terms energy: -128.397371 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -22.754 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: 115 Temperature: 1.250000 Total energy: -274.161847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.161847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.161847 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -86.515 Base-Backbone interact. energy: -1.160 local terms energy: -107.088142 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -15.511 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -251.469221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.469221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.469221 (E_RNA) where: Base-Base interactions energy: -139.899 where: short stacking energy: -71.644 Base-Backbone interact. energy: 0.614 local terms energy: -112.184008 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -16.938 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -154.005995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.005995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.005995 (E_RNA) where: Base-Base interactions energy: -58.548 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.538 local terms energy: -94.919890 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: 8.004 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -566.613246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613246 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.017 local terms energy: -178.355796 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -52.789 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -490.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.762137 (E_RNA) where: Base-Base interactions energy: -316.903 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.995 local terms energy: -172.864259 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -44.452 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -530.664876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.664876 (E_RNA) where: Base-Base interactions energy: -353.740 where: short stacking energy: -187.870 Base-Backbone interact. energy: -0.688 local terms energy: -176.236859 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -53.522 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -455.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663620 (E_RNA) where: Base-Base interactions energy: -312.314 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.319 local terms energy: -143.030724 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -39.285 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -405.949120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.949120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.949120 (E_RNA) where: Base-Base interactions energy: -261.706 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.215 local terms energy: -144.028804 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -41.313 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -423.770649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.770649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.770649 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.312 local terms energy: -139.460034 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -33.776 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -344.528806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.528806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528806 (E_RNA) where: Base-Base interactions energy: -217.128 where: short stacking energy: -102.092 Base-Backbone interact. energy: 0.596 local terms energy: -127.996468 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -24.102 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -278.510630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.510630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.510630 (E_RNA) where: Base-Base interactions energy: -165.458 where: short stacking energy: -84.804 Base-Backbone interact. energy: 0.328 local terms energy: -113.379987 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -15.124 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -218.167779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.167779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.167779 (E_RNA) where: Base-Base interactions energy: -114.252 where: short stacking energy: -81.023 Base-Backbone interact. energy: -1.780 local terms energy: -102.136403 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -10.299 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -147.943331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.943331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.943331 (E_RNA) where: Base-Base interactions energy: -53.159 where: short stacking energy: -38.238 Base-Backbone interact. energy: -1.876 local terms energy: -92.908902 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -0.363 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -557.266972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266972 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.422 local terms energy: -162.125335 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -45.977 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -536.306119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306119 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.089 local terms energy: -189.749980 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -55.744 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -464.886458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.886458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.886458 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.207 local terms energy: -150.327283 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -35.518 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -406.647713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.647713 (E_RNA) where: Base-Base interactions energy: -267.823 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.493 local terms energy: -138.331221 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -28.167 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: 117 Temperature: 1.100000 Total energy: -427.358211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.358211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.358211 (E_RNA) where: Base-Base interactions energy: -278.960 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.473 local terms energy: -147.924945 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.071 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -453.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.202643 (E_RNA) where: Base-Base interactions energy: -284.562 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.526 local terms energy: -168.114626 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -48.499 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -342.407394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.407394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.407394 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.470 local terms energy: -126.192666 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -25.402 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: 117 Temperature: 1.250000 Total energy: -290.735417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.735417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.735417 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -90.732 Base-Backbone interact. energy: -1.111 local terms energy: -130.420309 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -19.933 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -173.016703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.016703 (E_RNA) where: Base-Base interactions energy: -76.172 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.995 local terms energy: -95.849464 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 3.241 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -162.361782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.361782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.361782 (E_RNA) where: Base-Base interactions energy: -71.515 where: short stacking energy: -52.537 Base-Backbone interact. energy: -1.773 local terms energy: -89.074078 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: 1.718 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -567.461624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461624 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -179.457 Base-Backbone interact. energy: -0.165 local terms energy: -178.865972 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -55.345 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -528.042148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.042148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.042148 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.243 local terms energy: -171.960364 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -21.436 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -499.972104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972104 (E_RNA) where: Base-Base interactions energy: -328.033 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.416 local terms energy: -171.523313 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -38.307 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -408.176820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.176820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.176820 (E_RNA) where: Base-Base interactions energy: -257.457 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.595 local terms energy: -150.124764 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.014 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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -451.718215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.718215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.718215 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.221 local terms energy: -145.179037 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -439.346178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.346178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.346178 (E_RNA) where: Base-Base interactions energy: -304.082 where: short stacking energy: -124.196 Base-Backbone interact. energy: 0.674 local terms energy: -135.938653 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -32.725 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -335.717992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.717992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.717992 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -101.291 Base-Backbone interact. energy: 1.227 local terms energy: -134.426438 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -32.172 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -304.817617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.817617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.817617 (E_RNA) where: Base-Base interactions energy: -187.914 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.578 local terms energy: -116.325194 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -162.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.845541 (E_RNA) where: Base-Base interactions energy: -62.885 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.197 local terms energy: -99.763469 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -152.883470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.883470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.883470 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -55.608 Base-Backbone interact. energy: -0.250 local terms energy: -97.025293 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -1.958 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -563.098547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098547 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -180.337 Base-Backbone interact. energy: 0.271 local terms energy: -176.768544 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -57.257 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -516.671630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671630 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -164.989 Base-Backbone interact. energy: -2.285 local terms energy: -162.296640 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.925 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -529.206324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.206324 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.650 local terms energy: -174.698350 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -52.782 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -458.179027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179027 (E_RNA) where: Base-Base interactions energy: -294.752 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.184 local terms energy: -163.243660 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -26.343 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -441.019153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.019153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.019153 (E_RNA) where: Base-Base interactions energy: -273.270 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.004 local terms energy: -167.745231 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -46.065 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -424.262615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.262615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262615 (E_RNA) where: Base-Base interactions energy: -286.125 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.771 local terms energy: -137.366512 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -32.778 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -351.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269973 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.128 local terms energy: -128.415457 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -30.136 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -328.821795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.821795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.821795 (E_RNA) where: Base-Base interactions energy: -205.401 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.288 local terms energy: -123.132892 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -24.662 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -149.717850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.717850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.717850 (E_RNA) where: Base-Base interactions energy: -49.993 where: short stacking energy: -44.735 Base-Backbone interact. energy: -1.217 local terms energy: -98.507994 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -3.181 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -143.356708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.356708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.356708 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -42.494 Base-Backbone interact. energy: 2.776 local terms energy: -103.639016 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -22.666 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -556.584583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584583 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -166.177 Base-Backbone interact. energy: -2.011 local terms energy: -172.183210 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -527.777578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.777578 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.404 local terms energy: -171.188050 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -43.806 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -508.308926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.308926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.308926 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.614 local terms energy: -173.595133 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.707 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: 120 Temperature: 1.050000 Total energy: -460.120595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.120595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120595 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -146.292 Base-Backbone interact. energy: -1.099 local terms energy: -155.980712 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -37.619 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -437.708605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.708605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.708605 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.308 local terms energy: -156.365421 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -38.990 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -403.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.805992 (E_RNA) where: Base-Base interactions energy: -260.698 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.036 local terms energy: -143.071329 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.048 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -357.732668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.732668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.732668 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.638 local terms energy: -135.882556 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -26.772 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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -303.007739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.007739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.007739 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.760 local terms energy: -117.565691 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -17.355 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -176.175267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.175267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.175267 (E_RNA) where: Base-Base interactions energy: -74.939 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.509 local terms energy: -100.727343 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -3.641 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -150.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.995231 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.565 local terms energy: -95.107582 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: 4.183 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -549.230065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230065 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -166.641 Base-Backbone interact. energy: -1.118 local terms energy: -176.495119 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.936 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: 121 Temperature: 0.950000 Total energy: -527.022162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022162 (E_RNA) where: Base-Base interactions energy: -348.738 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.303 local terms energy: -177.981190 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -47.275 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -506.391393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.391393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.391393 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.225 local terms energy: -168.219224 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -45.958 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: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -456.182252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.182252 (E_RNA) where: Base-Base interactions energy: -296.345 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.078 local terms energy: -159.759174 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.075 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -479.553422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.553422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553422 (E_RNA) where: Base-Base interactions energy: -327.156 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.137 local terms energy: -152.260543 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -36.769 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -367.421690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421690 (E_RNA) where: Base-Base interactions energy: -220.979 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.565 local terms energy: -145.878258 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -30.306 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -379.929449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.929449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.929449 (E_RNA) where: Base-Base interactions energy: -245.169 where: short stacking energy: -129.034 Base-Backbone interact. energy: 0.126 local terms energy: -134.886713 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.551 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -258.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.190467 (E_RNA) where: Base-Base interactions energy: -158.460 where: short stacking energy: -60.744 Base-Backbone interact. energy: -1.358 local terms energy: -98.373161 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -173.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.189877 (E_RNA) where: Base-Base interactions energy: -76.544 where: short stacking energy: -67.872 Base-Backbone interact. energy: -1.145 local terms energy: -95.500498 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -6.831 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -156.469717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.469717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.469717 (E_RNA) where: Base-Base interactions energy: -53.920 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.336 local terms energy: -102.213856 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -5.666 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -559.053473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.053473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053473 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.257 local terms energy: -185.468427 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.117 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -531.830728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830728 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -172.179 Base-Backbone interact. energy: 2.044 local terms energy: -175.520444 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -25.556 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -482.480383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.480383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480383 (E_RNA) where: Base-Base interactions energy: -310.345 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.234 local terms energy: -171.901219 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -47.814 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -493.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.493995 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.072 local terms energy: -160.460735 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.417 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -457.006105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.006105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.006105 (E_RNA) where: Base-Base interactions energy: -311.106 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.854 local terms energy: -145.046900 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -36.359 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: 122 Temperature: 1.150000 Total energy: -366.620401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.620401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.620401 (E_RNA) where: Base-Base interactions energy: -237.061 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.429 local terms energy: -129.130773 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -31.978 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -370.568012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.568012 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.543 local terms energy: -139.384204 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -29.249 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -221.192210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.192210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.192210 (E_RNA) where: Base-Base interactions energy: -112.537 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.307 local terms energy: -108.347943 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -10.881 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -171.414715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.414715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.414715 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -56.166 Base-Backbone interact. energy: -1.031 local terms energy: -100.407768 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -7.293 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -162.255956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.255956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.255956 (E_RNA) where: Base-Base interactions energy: -55.294 where: short stacking energy: -40.145 Base-Backbone interact. energy: -0.601 local terms energy: -106.361118 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: 1.240 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -568.487625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487625 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.340 local terms energy: -187.713645 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -55.438 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -518.554048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.554048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554048 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.067 local terms energy: -177.396114 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -499.184883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.184883 (E_RNA) where: Base-Base interactions energy: -344.343 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.298 local terms energy: -154.543388 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -45.923 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -467.765380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.765380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.765380 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -125.798 Base-Backbone interact. energy: -1.056 local terms energy: -150.456883 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -30.271 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -458.288054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288054 (E_RNA) where: Base-Base interactions energy: -294.232 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.135 local terms energy: -163.920680 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -43.236 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -375.361616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.361616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.361616 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -106.294 Base-Backbone interact. energy: 0.670 local terms energy: -129.838377 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -27.744 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -335.643772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.643772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.643772 (E_RNA) where: Base-Base interactions energy: -212.344 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.212 local terms energy: -123.087559 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -22.210 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -230.283620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.283620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.283620 (E_RNA) where: Base-Base interactions energy: -128.121 where: short stacking energy: -80.871 Base-Backbone interact. energy: 0.303 local terms energy: -102.466093 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -13.399 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -176.350668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.350668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.350668 (E_RNA) where: Base-Base interactions energy: -63.701 where: short stacking energy: -49.914 Base-Backbone interact. energy: -1.542 local terms energy: -111.107266 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -11.261 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -154.353548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.353548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.353548 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -51.183 Base-Backbone interact. energy: 1.146 local terms energy: -90.904717 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -0.992 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -563.480375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.480375 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.084 local terms energy: -187.522142 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -59.507 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -517.324654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324654 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.176 local terms energy: -182.902997 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -25.866 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -498.571658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571658 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.285 local terms energy: -172.454807 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -41.356 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -475.916292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.916292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.916292 (E_RNA) where: Base-Base interactions energy: -303.921 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.828 local terms energy: -171.167510 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -38.941 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: 124 Temperature: 1.100000 Total energy: -453.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.737374 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -150.473 Base-Backbone interact. energy: 2.158 local terms energy: -171.640777 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -42.432 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -380.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096394 (E_RNA) where: Base-Base interactions energy: -257.780 where: short stacking energy: -104.511 Base-Backbone interact. energy: 0.015 local terms energy: -122.331305 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -27.205 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -356.086905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.086905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.086905 (E_RNA) where: Base-Base interactions energy: -224.774 where: short stacking energy: -104.098 Base-Backbone interact. energy: -1.069 local terms energy: -130.243661 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -26.324 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -248.998795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.998795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.998795 (E_RNA) where: Base-Base interactions energy: -127.052 where: short stacking energy: -84.800 Base-Backbone interact. energy: -0.366 local terms energy: -121.581239 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -10.982 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -165.983175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.983175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.983175 (E_RNA) where: Base-Base interactions energy: -58.965 where: short stacking energy: -44.371 Base-Backbone interact. energy: -0.189 local terms energy: -106.829235 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -6.751 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -155.152634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.152634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.152634 (E_RNA) where: Base-Base interactions energy: -56.335 where: short stacking energy: -54.181 Base-Backbone interact. energy: 2.468 local terms energy: -101.285485 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -6.504 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -571.656124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.656124 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -176.361 Base-Backbone interact. energy: -0.811 local terms energy: -192.718795 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -57.711 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -532.074079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.074079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.074079 (E_RNA) where: Base-Base interactions energy: -347.310 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.206 local terms energy: -184.557875 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -58.022 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -501.110568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110568 (E_RNA) where: Base-Base interactions energy: -323.918 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.144 local terms energy: -177.048697 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -45.231 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -513.913905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.913905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.913905 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.111 local terms energy: -158.450557 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.328 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: 125 Temperature: 1.100000 Total energy: -457.273558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.273558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.273558 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.019 local terms energy: -151.892849 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -45.571 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -399.683859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.683859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.683859 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -129.413 Base-Backbone interact. energy: 0.051 local terms energy: -138.367193 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -34.948 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -342.376461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.376461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.376461 (E_RNA) where: Base-Base interactions energy: -211.490 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.548 local terms energy: -130.337511 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -24.116 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -273.598613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.598613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.598613 (E_RNA) where: Base-Base interactions energy: -155.258 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.248 local terms energy: -118.092895 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -18.392 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -194.135827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.135827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.135827 (E_RNA) where: Base-Base interactions energy: -93.013 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.753 local terms energy: -100.369725 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -5.775 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -148.636238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.636238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.636238 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -47.078 Base-Backbone interact. energy: 0.111 local terms energy: -92.579194 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -0.311 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -562.446555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446555 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -178.929 Base-Backbone interact. energy: -0.901 local terms energy: -180.710899 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.202 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -543.127648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127648 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -178.036 Base-Backbone interact. energy: -0.007 local terms energy: -178.594480 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -486.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266817 (E_RNA) where: Base-Base interactions energy: -325.320 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.140 local terms energy: -160.806356 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.121 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: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -519.568353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568353 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -157.715 Base-Backbone interact. energy: 2.024 local terms energy: -181.025897 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -50.809 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: 126 Temperature: 1.100000 Total energy: -458.334480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.334480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.334480 (E_RNA) where: Base-Base interactions energy: -301.809 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.284 local terms energy: -156.241076 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -36.933 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -433.775406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.775406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.775406 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.068 local terms energy: -148.285780 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -41.967 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -366.064215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.064215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064215 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.085 local terms energy: -124.356978 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -22.267 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -313.287044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.287044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.287044 (E_RNA) where: Base-Base interactions energy: -184.954 where: short stacking energy: -96.729 Base-Backbone interact. energy: 0.629 local terms energy: -128.961886 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -24.108 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -257.476058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.476058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.476058 (E_RNA) where: Base-Base interactions energy: -128.491 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.101 local terms energy: -128.884068 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.640 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: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -158.739973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.739973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.739973 (E_RNA) where: Base-Base interactions energy: -67.675 where: short stacking energy: -49.792 Base-Backbone interact. energy: 0.687 local terms energy: -91.751827 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 0.064 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -568.070130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070130 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -185.656 Base-Backbone interact. energy: -0.021 local terms energy: -179.058305 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -543.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155326 (E_RNA) where: Base-Base interactions energy: -363.029 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.450 local terms energy: -179.675973 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -57.223 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -490.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948918 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.473 local terms energy: -167.781198 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.244 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -532.968408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968408 (E_RNA) where: Base-Base interactions energy: -342.333 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.060 local terms energy: -190.575417 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -58.172 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: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -452.210813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.210813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.210813 (E_RNA) where: Base-Base interactions energy: -298.907 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.046 local terms energy: -153.257468 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -46.045 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -397.710300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.710300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.710300 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.205 local terms energy: -144.710339 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -32.254 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -439.799075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.799075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.799075 (E_RNA) where: Base-Base interactions energy: -299.745 where: short stacking energy: -133.220 Base-Backbone interact. energy: -1.067 local terms energy: -138.987689 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -36.923 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -273.667367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.667367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.667367 (E_RNA) where: Base-Base interactions energy: -151.042 where: short stacking energy: -75.131 Base-Backbone interact. energy: 0.849 local terms energy: -123.473523 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -16.980 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -285.208502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.208502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.208502 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.325 local terms energy: -112.733311 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.802 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -153.923831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.923831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.923831 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -50.333 Base-Backbone interact. energy: 0.119 local terms energy: -100.600295 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -4.928 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -564.796799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796799 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -175.987 Base-Backbone interact. energy: 0.298 local terms energy: -197.720128 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -27.566 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -530.155667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155667 (E_RNA) where: Base-Base interactions energy: -354.705 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.764 local terms energy: -174.686713 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -55.213 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -540.189898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189898 (E_RNA) where: Base-Base interactions energy: -376.478 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.036 local terms energy: -163.675620 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -52.234 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -501.666087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.666087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.666087 (E_RNA) where: Base-Base interactions energy: -331.169 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.492 local terms energy: -170.005114 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -46.931 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -429.432575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.432575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.432575 (E_RNA) where: Base-Base interactions energy: -269.462 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.188 local terms energy: -159.783400 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.321 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: 128 Temperature: 1.150000 Total energy: -407.664163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.664163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.664163 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.532 local terms energy: -144.439401 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -32.397 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -488.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.320285 (E_RNA) where: Base-Base interactions energy: -328.586 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.204 local terms energy: -159.530381 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.210 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: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -278.086042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.086042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.086042 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -103.475 Base-Backbone interact. energy: -0.309 local terms energy: -109.788480 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -28.104 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -293.638590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.638590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.638590 (E_RNA) where: Base-Base interactions energy: -170.097 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.349 local terms energy: -123.193346 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -22.650 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -175.997940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.997940 (E_RNA) where: Base-Base interactions energy: -85.773 where: short stacking energy: -40.504 Base-Backbone interact. energy: -0.994 local terms energy: -89.230456 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: 6.702 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -572.055457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055457 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -185.499 Base-Backbone interact. energy: -0.041 local terms energy: -192.930060 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -562.851451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.851451 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.208 local terms energy: -181.061037 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -57.571 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -524.740829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740829 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.267 local terms energy: -166.494653 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -54.021 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -463.463054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.463054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.463054 (E_RNA) where: Base-Base interactions energy: -321.537 where: short stacking energy: -141.670 Base-Backbone interact. energy: -1.709 local terms energy: -140.216986 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -37.630 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -428.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.665796 (E_RNA) where: Base-Base interactions energy: -268.376 where: short stacking energy: -138.001 Base-Backbone interact. energy: -0.168 local terms energy: -160.121683 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.986 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -474.817228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817228 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.025 local terms energy: -155.827959 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -42.832 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -413.462613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.462613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.462613 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.154 local terms energy: -145.429237 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -285.320365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.320365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320365 (E_RNA) where: Base-Base interactions energy: -168.139 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.342 local terms energy: -116.840098 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -26.062 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -253.140261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.140261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.140261 (E_RNA) where: Base-Base interactions energy: -127.842 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.377 local terms energy: -124.920809 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.281 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -166.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.531711 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -44.570 Base-Backbone interact. energy: 0.572 local terms energy: -98.147320 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.250 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -569.504246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504246 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -186.881 Base-Backbone interact. energy: -0.065 local terms energy: -193.427884 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -61.155 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -535.441404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.441404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.441404 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.015 local terms energy: -174.631643 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -53.678 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -501.030594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.030594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030594 (E_RNA) where: Base-Base interactions energy: -344.553 where: short stacking energy: -150.809 Base-Backbone interact. energy: -1.072 local terms energy: -155.405536 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -43.551 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -482.125424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125424 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.057 local terms energy: -171.075676 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.408 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -507.875154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.875154 (E_RNA) where: Base-Base interactions energy: -348.034 where: short stacking energy: -159.624 Base-Backbone interact. energy: -1.007 local terms energy: -158.834618 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -418.364457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.364457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364457 (E_RNA) where: Base-Base interactions energy: -291.377 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.666 local terms energy: -126.321558 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -26.553 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -427.627704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.627704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.627704 (E_RNA) where: Base-Base interactions energy: -276.314 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.576 local terms energy: -150.737931 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.648 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -291.942195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.942195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.942195 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.447 local terms energy: -112.271736 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -14.001 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -227.804151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.804151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.804151 (E_RNA) where: Base-Base interactions energy: -115.699 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.126 local terms energy: -111.979129 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -11.829 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -156.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.646568 (E_RNA) where: Base-Base interactions energy: -54.780 where: short stacking energy: -51.941 Base-Backbone interact. energy: -0.741 local terms energy: -101.126167 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -0.389 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -571.575833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575833 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -183.308 Base-Backbone interact. energy: -1.158 local terms energy: -183.823062 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -58.824 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -537.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119437 (E_RNA) where: Base-Base interactions energy: -357.332 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.613 local terms energy: -179.175029 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.424 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -506.955464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.955464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955464 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.030 local terms energy: -168.719633 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -47.311 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -522.652638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.652638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652638 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.149 local terms energy: -166.846835 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.329 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -488.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597232 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.154 local terms energy: -155.636902 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.393 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -447.852691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.852691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.852691 (E_RNA) where: Base-Base interactions energy: -295.318 where: short stacking energy: -124.787 Base-Backbone interact. energy: -0.407 local terms energy: -152.128014 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.344 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -402.266226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.266226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.266226 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.014 local terms energy: -124.496573 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -28.313 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -236.699418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.699418 (E_RNA) where: Base-Base interactions energy: -120.109 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.647 local terms energy: -115.943292 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -14.414 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -267.492943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.492943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.492943 (E_RNA) where: Base-Base interactions energy: -155.639 where: short stacking energy: -72.510 Base-Backbone interact. energy: 2.330 local terms energy: -114.184167 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -13.641 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -200.816445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.816445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.816445 (E_RNA) where: Base-Base interactions energy: -110.020 where: short stacking energy: -62.861 Base-Backbone interact. energy: -0.967 local terms energy: -89.829576 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -562.430050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430050 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -164.103 Base-Backbone interact. energy: -1.264 local terms energy: -172.439584 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -54.065 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -548.162214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162214 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.147 local terms energy: -171.968843 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.431 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -542.111913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.111913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111913 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -177.890 Base-Backbone interact. energy: -0.303 local terms energy: -163.308233 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -25.507 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -474.325522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.325522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325522 (E_RNA) where: Base-Base interactions energy: -315.065 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.168 local terms energy: -159.091966 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -41.558 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -457.017994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.017994 (E_RNA) where: Base-Base interactions energy: -308.314 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.069 local terms energy: -148.635154 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -43.386 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -458.175130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.175130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.175130 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.736 local terms energy: -151.465537 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -47.854 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -418.488780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.488780 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.261 local terms energy: -144.299772 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -34.201 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -262.127752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.127752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.127752 (E_RNA) where: Base-Base interactions energy: -146.861 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.067 local terms energy: -115.199379 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -15.913 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -280.599228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.599228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.599228 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.629 local terms energy: -112.468968 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -17.087 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -161.651784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.651784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.651784 (E_RNA) where: Base-Base interactions energy: -72.558 where: short stacking energy: -49.271 Base-Backbone interact. energy: 0.661 local terms energy: -89.754976 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -571.133046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133046 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -181.248 Base-Backbone interact. energy: -0.189 local terms energy: -186.610914 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -53.338 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -547.578341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578341 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -171.766 Base-Backbone interact. energy: 1.238 local terms energy: -177.155402 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -52.624 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -548.508689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.508689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508689 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.030 local terms energy: -185.432644 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -53.095 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -490.158512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.158512 (E_RNA) where: Base-Base interactions energy: -323.771 where: short stacking energy: -146.312 Base-Backbone interact. energy: 0.032 local terms energy: -166.419339 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -433.981412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.981412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.981412 (E_RNA) where: Base-Base interactions energy: -286.474 where: short stacking energy: -129.012 Base-Backbone interact. energy: -1.059 local terms energy: -146.448440 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.320 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -400.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.786785 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.719 local terms energy: -144.214600 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -34.136 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -404.823847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.823847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.823847 (E_RNA) where: Base-Base interactions energy: -254.300 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.513 local terms energy: -150.010918 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -40.071 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -302.782274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.782274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.782274 (E_RNA) where: Base-Base interactions energy: -172.755 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.604 local terms energy: -129.422918 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.378 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -224.533938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.533938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533938 (E_RNA) where: Base-Base interactions energy: -116.615 where: short stacking energy: -74.518 Base-Backbone interact. energy: 0.117 local terms energy: -108.035419 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -12.546 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -142.790571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.790571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.790571 (E_RNA) where: Base-Base interactions energy: -53.364 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.628 local terms energy: -88.798326 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: 5.298 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: 134 Temperature: 0.900000 Total energy: -555.169376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169376 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.355 local terms energy: -172.625897 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.629 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -562.038346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038346 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.772 local terms energy: -183.852836 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -55.877 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -504.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861180 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.985 local terms energy: -160.005961 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.708 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -535.216772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216772 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.657 local terms energy: -168.454914 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -21.118 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -438.089676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.089676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089676 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.130 local terms energy: -165.977466 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.627 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -392.235347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.235347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.235347 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.254 local terms energy: -132.648220 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -35.421 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -406.117581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.117581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.117581 (E_RNA) where: Base-Base interactions energy: -255.682 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.224 local terms energy: -150.210805 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -37.900 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -314.289074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.289074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.289074 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.520 local terms energy: -130.293215 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -16.044 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -231.026767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.026767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.026767 (E_RNA) where: Base-Base interactions energy: -131.729 where: short stacking energy: -74.237 Base-Backbone interact. energy: -1.581 local terms energy: -97.716431 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -11.410 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -166.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.715567 (E_RNA) where: Base-Base interactions energy: -64.263 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.319 local terms energy: -102.134063 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -10.408 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: 135 Temperature: 0.900000 Total energy: -569.446798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.446798 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -180.813 Base-Backbone interact. energy: -0.082 local terms energy: -185.505951 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -58.961 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -561.009577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.009577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009577 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -184.263 Base-Backbone interact. energy: -0.022 local terms energy: -171.946071 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.442 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -512.542789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542789 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.056 local terms energy: -167.359380 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -43.221 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -546.408095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.408095 (E_RNA) where: Base-Base interactions energy: -368.571 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.105 local terms energy: -177.731455 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -56.026 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -462.129872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.129872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.129872 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -148.701 Base-Backbone interact. energy: 0.234 local terms energy: -151.670376 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -44.667 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -442.958644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.958644 (E_RNA) where: Base-Base interactions energy: -286.779 where: short stacking energy: -137.093 Base-Backbone interact. energy: -1.035 local terms energy: -155.144413 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -37.644 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -401.122175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.122175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.122175 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -131.886 Base-Backbone interact. energy: -1.168 local terms energy: -136.045370 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.198 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -247.113824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113824 (E_RNA) where: Base-Base interactions energy: -133.262 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.448 local terms energy: -113.403865 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -12.655 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -243.462589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.462589 (E_RNA) where: Base-Base interactions energy: -143.251 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.844 local terms energy: -99.367725 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -3.955 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -209.564031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.564031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564031 (E_RNA) where: Base-Base interactions energy: -110.027 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.280 local terms energy: -99.256339 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -3.860 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -563.834360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.834360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834360 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -169.958 Base-Backbone interact. energy: 1.776 local terms energy: -183.035362 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -57.577 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -559.386455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386455 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -174.768 Base-Backbone interact. energy: 0.069 local terms energy: -174.314335 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -54.719 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -543.073277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073277 (E_RNA) where: Base-Base interactions energy: -358.437 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.017 local terms energy: -184.619080 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -54.511 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -487.787083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.787083 (E_RNA) where: Base-Base interactions energy: -324.164 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.591 local terms energy: -163.031713 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.947 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -495.394223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394223 (E_RNA) where: Base-Base interactions energy: -328.686 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.110 local terms energy: -166.598179 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -43.035 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -434.457353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457353 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.597 local terms energy: -138.684076 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.130 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -414.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.743058 (E_RNA) where: Base-Base interactions energy: -279.686 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.311 local terms energy: -134.746563 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.966 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -288.688130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.688130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.688130 (E_RNA) where: Base-Base interactions energy: -171.291 where: short stacking energy: -90.385 Base-Backbone interact. energy: -0.364 local terms energy: -117.033037 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -20.030 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -211.595236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.595236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.595236 (E_RNA) where: Base-Base interactions energy: -106.183 where: short stacking energy: -54.344 Base-Backbone interact. energy: 0.951 local terms energy: -106.363382 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -8.994 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -155.471289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.471289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.471289 (E_RNA) where: Base-Base interactions energy: -57.276 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.359 local terms energy: -97.836334 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -11.119 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -568.139746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139746 (E_RNA) where: Base-Base interactions energy: -383.728 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.295 local terms energy: -184.117012 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -56.073 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -571.397794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397794 (E_RNA) where: Base-Base interactions energy: -381.885 where: short stacking energy: -178.463 Base-Backbone interact. energy: -0.864 local terms energy: -188.649404 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -57.610 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -531.712529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712529 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.083 local terms energy: -159.147721 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -55.003 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -484.271620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.271620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.271620 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -144.577 Base-Backbone interact. energy: 0.413 local terms energy: -164.678047 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -42.908 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -472.993931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.993931 (E_RNA) where: Base-Base interactions energy: -318.555 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.522 local terms energy: -153.916453 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -404.982019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.982019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.982019 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -119.057 Base-Backbone interact. energy: 2.955 local terms energy: -146.684385 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -38.258 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -399.115083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.115083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.115083 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.694 local terms energy: -141.121887 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -28.969 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -267.218503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.218503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.218503 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -76.747 Base-Backbone interact. energy: 0.203 local terms energy: -124.055669 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -17.702 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -156.813896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.813896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.813896 (E_RNA) where: Base-Base interactions energy: -57.287 where: short stacking energy: -55.091 Base-Backbone interact. energy: -1.544 local terms energy: -97.983066 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -1.465 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -158.311577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.311577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.311577 (E_RNA) where: Base-Base interactions energy: -74.292 where: short stacking energy: -50.161 Base-Backbone interact. energy: 1.383 local terms energy: -85.403008 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: 3.205 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -564.581709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581709 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -186.562 Base-Backbone interact. energy: 0.218 local terms energy: -180.701537 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -56.283 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -541.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644376 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -176.060 Base-Backbone interact. energy: -0.294 local terms energy: -172.964145 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -54.773 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: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -541.275175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.275175 (E_RNA) where: Base-Base interactions energy: -361.869 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.010 local terms energy: -179.395472 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -29.626 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -498.214902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.214902 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.195 local terms energy: -159.067257 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -21.389 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -477.564758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.564758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.564758 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.015 local terms energy: -144.311488 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -41.948 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -413.167055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.167055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.167055 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.258 local terms energy: -148.635362 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -38.082 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -376.124854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.124854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124854 (E_RNA) where: Base-Base interactions energy: -235.136 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.760 local terms energy: -140.228768 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -21.236 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -275.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.058895 (E_RNA) where: Base-Base interactions energy: -162.286 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.701 local terms energy: -112.072666 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -20.933 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -154.549578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.549578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.549578 (E_RNA) where: Base-Base interactions energy: -70.160 where: short stacking energy: -44.198 Base-Backbone interact. energy: 3.585 local terms energy: -87.974620 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -4.943 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -182.356224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.356224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.356224 (E_RNA) where: Base-Base interactions energy: -64.210 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.261 local terms energy: -117.885900 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: 0.214 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -562.515534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515534 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -167.292 Base-Backbone interact. energy: 0.057 local terms energy: -182.741612 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -551.096598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096598 (E_RNA) where: Base-Base interactions energy: -371.710 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.395 local terms energy: -178.991094 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -53.757 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -546.189334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189334 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.102 local terms energy: -174.791978 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -53.125 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -511.070304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.070304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.070304 (E_RNA) where: Base-Base interactions energy: -347.046 where: short stacking energy: -171.198 Base-Backbone interact. energy: 0.056 local terms energy: -164.080721 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -26.552 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -476.527676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527676 (E_RNA) where: Base-Base interactions energy: -334.684 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.170 local terms energy: -141.673217 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -43.218 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -405.299859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.299859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.299859 (E_RNA) where: Base-Base interactions energy: -267.867 where: short stacking energy: -126.120 Base-Backbone interact. energy: 1.190 local terms energy: -138.622826 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -33.704 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -345.271618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.271618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.271618 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.645 local terms energy: -122.855143 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -14.659 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -276.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.195242 (E_RNA) where: Base-Base interactions energy: -165.925 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.215 local terms energy: -110.054750 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -22.144 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -151.660936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.660936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.660936 (E_RNA) where: Base-Base interactions energy: -52.215 where: short stacking energy: -47.512 Base-Backbone interact. energy: 2.529 local terms energy: -101.975034 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -19.090 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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -168.567340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.567340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.567340 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.298 local terms energy: -100.483347 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -23.221 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -567.412337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412337 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -183.643 Base-Backbone interact. energy: -0.101 local terms energy: -190.682432 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -59.421 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -567.487737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487737 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -180.157 Base-Backbone interact. energy: -0.876 local terms energy: -180.648937 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -55.816 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -512.479983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.479983 (E_RNA) where: Base-Base interactions energy: -345.020 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.262 local terms energy: -167.198086 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.956 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -522.073949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073949 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.848 local terms energy: -161.672413 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -42.871 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -486.285267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285267 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.871 local terms energy: -162.196079 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -43.720 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -400.619110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.619110 (E_RNA) where: Base-Base interactions energy: -247.913 where: short stacking energy: -130.274 Base-Backbone interact. energy: -0.282 local terms energy: -152.423919 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -32.370 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -381.253548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.253548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.253548 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.320 local terms energy: -139.079319 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -24.986 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -261.810273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.810273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810273 (E_RNA) where: Base-Base interactions energy: -141.242 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.412 local terms energy: -120.155519 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -10.920 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -178.672132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.672132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.672132 (E_RNA) where: Base-Base interactions energy: -84.832 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.022 local terms energy: -93.818841 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -3.564 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -154.350203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.350203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.350203 (E_RNA) where: Base-Base interactions energy: -52.787 where: short stacking energy: -45.050 Base-Backbone interact. energy: -0.418 local terms energy: -101.145090 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -5.186 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -561.569705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569705 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.130 local terms energy: -177.732623 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -53.713 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -554.261839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.261839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.261839 (E_RNA) where: Base-Base interactions energy: -381.577 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.254 local terms energy: -172.430578 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -52.571 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -505.969669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.969669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969669 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -153.797 Base-Backbone interact. energy: 0.555 local terms energy: -159.240207 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -46.386 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: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -465.474499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.474499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.474499 (E_RNA) where: Base-Base interactions energy: -310.102 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.167 local terms energy: -155.205715 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.322 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -509.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583376 (E_RNA) where: Base-Base interactions energy: -347.832 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.294 local terms energy: -161.456530 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -53.331 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -362.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.801600 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.218 local terms energy: -140.254914 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -26.002 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -381.280660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.280660 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.776 local terms energy: -134.940721 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -29.920 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -227.132481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.132481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.132481 (E_RNA) where: Base-Base interactions energy: -135.055 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.797 local terms energy: -91.280860 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -4.348 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -184.755634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.755634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.755634 (E_RNA) where: Base-Base interactions energy: -104.976 where: short stacking energy: -60.282 Base-Backbone interact. energy: -1.147 local terms energy: -78.632991 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: 4.390 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -158.236308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.236308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236308 (E_RNA) where: Base-Base interactions energy: -69.971 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.443 local terms energy: -87.822375 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: 4.092 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -561.251765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251765 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.490 local terms energy: -176.748528 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.550 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -560.362789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.362789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362789 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -182.190 Base-Backbone interact. energy: -0.034 local terms energy: -195.971966 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -56.741 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -510.194532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194532 (E_RNA) where: Base-Base interactions energy: -338.760 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.122 local terms energy: -171.312818 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -443.777519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.777519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.777519 (E_RNA) where: Base-Base interactions energy: -302.624 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.677 local terms energy: -140.476442 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -32.235 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -502.713606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.713606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.713606 (E_RNA) where: Base-Base interactions energy: -336.039 where: short stacking energy: -150.125 Base-Backbone interact. energy: -1.825 local terms energy: -164.849500 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.163 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -385.603006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.603006 (E_RNA) where: Base-Base interactions energy: -240.429 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.191 local terms energy: -144.983004 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -39.745 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -363.606641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.606641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.606641 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -108.893 Base-Backbone interact. energy: -1.514 local terms energy: -135.998567 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -28.179 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -266.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.395957 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.885 local terms energy: -97.185344 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -11.956 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -217.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.148071 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -62.061 Base-Backbone interact. energy: 0.814 local terms energy: -106.786878 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -6.477 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -158.884846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.884846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.884846 (E_RNA) where: Base-Base interactions energy: -63.817 where: short stacking energy: -59.271 Base-Backbone interact. energy: 0.302 local terms energy: -95.368916 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: 0.345 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: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -556.484675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.484675 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.723 local terms energy: -182.271388 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -547.411099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411099 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.175 local terms energy: -182.166215 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.397 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -520.586372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.586372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.586372 (E_RNA) where: Base-Base interactions energy: -346.250 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.422 local terms energy: -173.914218 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -51.526 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -522.599435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599435 (E_RNA) where: Base-Base interactions energy: -348.827 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.380 local terms energy: -173.392374 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -54.088 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -438.530435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.530435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530435 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.545 local terms energy: -127.838778 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -28.063 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -406.577512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.577512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577512 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.552 local terms energy: -148.648263 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -41.432 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -361.256337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256337 (E_RNA) where: Base-Base interactions energy: -219.451 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.960 local terms energy: -140.845841 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -23.875 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -284.982529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.982529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.982529 (E_RNA) where: Base-Base interactions energy: -168.204 where: short stacking energy: -95.274 Base-Backbone interact. energy: -0.266 local terms energy: -116.511768 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -21.721 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -237.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.200419 (E_RNA) where: Base-Base interactions energy: -124.751 where: short stacking energy: -61.231 Base-Backbone interact. energy: 0.324 local terms energy: -112.773746 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -11.742 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -148.275699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.275699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.275699 (E_RNA) where: Base-Base interactions energy: -47.462 where: short stacking energy: -43.478 Base-Backbone interact. energy: -2.220 local terms energy: -98.593800 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -1.694 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -555.291429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291429 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -157.447 Base-Backbone interact. energy: -1.524 local terms energy: -176.969360 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -51.680 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -541.217289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217289 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.088 local terms energy: -165.096638 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -52.362 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -546.800141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800141 (E_RNA) where: Base-Base interactions energy: -363.068 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.060 local terms energy: -183.672066 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -56.345 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -489.871865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871865 (E_RNA) where: Base-Base interactions energy: -325.993 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.257 local terms energy: -163.621846 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -42.727 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -421.409187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.409187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.409187 (E_RNA) where: Base-Base interactions energy: -262.196 where: short stacking energy: -144.961 Base-Backbone interact. energy: -1.267 local terms energy: -157.946010 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -39.852 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -430.224184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.224184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.224184 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.676 local terms energy: -150.711141 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -37.930 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -390.215604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.215604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215604 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.104 local terms energy: -143.589886 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.181 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -264.984436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.984436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.984436 (E_RNA) where: Base-Base interactions energy: -155.727 where: short stacking energy: -89.068 Base-Backbone interact. energy: -1.086 local terms energy: -108.171327 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -16.949 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -174.585739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.585739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.585739 (E_RNA) where: Base-Base interactions energy: -84.770 where: short stacking energy: -62.336 Base-Backbone interact. energy: 1.272 local terms energy: -91.088047 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -221.801257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.801257 (E_RNA) where: Base-Base interactions energy: -110.978 where: short stacking energy: -67.461 Base-Backbone interact. energy: 1.223 local terms energy: -112.046255 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -10.717 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -559.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625017 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.899 local terms energy: -172.356491 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -50.979 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -554.136177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136177 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.035 local terms energy: -180.182631 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -55.907 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -543.715243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715243 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.118 local terms energy: -170.515023 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.852 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -499.430861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.430861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430861 (E_RNA) where: Base-Base interactions energy: -331.562 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.712 local terms energy: -167.156495 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -51.608 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -476.224404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.224404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224404 (E_RNA) where: Base-Base interactions energy: -329.910 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.113 local terms energy: -146.202183 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -39.513 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -423.187515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.187515 (E_RNA) where: Base-Base interactions energy: -275.690 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.865 local terms energy: -146.632755 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -33.226 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -369.350030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.350030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.350030 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.507 local terms energy: -134.032266 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -34.041 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -224.381805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.381805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.381805 (E_RNA) where: Base-Base interactions energy: -112.026 where: short stacking energy: -73.178 Base-Backbone interact. energy: 0.197 local terms energy: -112.552874 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -181.903663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.903663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.903663 (E_RNA) where: Base-Base interactions energy: -77.846 where: short stacking energy: -50.056 Base-Backbone interact. energy: -3.249 local terms energy: -100.808920 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: 2.761 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -231.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886545 (E_RNA) where: Base-Base interactions energy: -131.100 where: short stacking energy: -69.526 Base-Backbone interact. energy: -0.343 local terms energy: -100.443639 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -11.406 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -542.195539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.195539 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.176 local terms energy: -180.468856 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.705 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -540.728822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728822 (E_RNA) where: Base-Base interactions energy: -363.338 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.783 local terms energy: -176.608614 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.647 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -558.257493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257493 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.574 local terms energy: -183.226927 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -52.115 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -500.356386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.356386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.356386 (E_RNA) where: Base-Base interactions energy: -333.171 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.052 local terms energy: -167.132748 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -520.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816030 (E_RNA) where: Base-Base interactions energy: -349.971 where: short stacking energy: -158.933 Base-Backbone interact. energy: 0.798 local terms energy: -171.643271 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -48.425 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -390.448141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.448141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.448141 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.507 local terms energy: -134.756547 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -27.773 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -417.600934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.600934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.600934 (E_RNA) where: Base-Base interactions energy: -283.345 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.671 local terms energy: -133.584639 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -34.889 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -229.353294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.353294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.353294 (E_RNA) where: Base-Base interactions energy: -123.129 where: short stacking energy: -80.809 Base-Backbone interact. energy: 1.275 local terms energy: -107.499714 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -6.321 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: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -156.678920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.678920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.678920 (E_RNA) where: Base-Base interactions energy: -63.717 where: short stacking energy: -63.388 Base-Backbone interact. energy: 0.079 local terms energy: -93.041015 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -1.060 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -168.813254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.813254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.813254 (E_RNA) where: Base-Base interactions energy: -73.182 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.540 local terms energy: -95.091460 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -2.652 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -560.710808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710808 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.929 local terms energy: -172.926644 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.994 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: 147 Temperature: 0.950000 Total energy: -552.830639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830639 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.121 local terms energy: -170.232544 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.408 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -552.594366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594366 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.502 local terms energy: -171.621920 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.548 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -509.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.623895 (E_RNA) where: Base-Base interactions energy: -336.460 where: short stacking energy: -163.330 Base-Backbone interact. energy: 0.702 local terms energy: -173.866334 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -56.584 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -475.973627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.973627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.973627 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.096 local terms energy: -155.975590 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.270 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -392.535048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.535048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.535048 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -124.236 Base-Backbone interact. energy: -1.318 local terms energy: -140.163229 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -29.336 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -408.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.145139 (E_RNA) where: Base-Base interactions energy: -274.040 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.390 local terms energy: -133.715633 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -34.187 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -216.623497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623497 (E_RNA) where: Base-Base interactions energy: -102.175 where: short stacking energy: -70.095 Base-Backbone interact. energy: 0.389 local terms energy: -114.837245 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.201 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -174.911315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.911315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.911315 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -51.291 Base-Backbone interact. energy: -1.498 local terms energy: -86.685887 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: 5.838 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -157.778021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.778021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.778021 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -43.655 Base-Backbone interact. energy: -1.004 local terms energy: -84.739258 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -6.770 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -563.805362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805362 (E_RNA) where: Base-Base interactions energy: -385.288 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.316 local terms energy: -178.201652 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -53.875 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -551.816901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.816901 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.139 local terms energy: -178.066305 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -512.390701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390701 (E_RNA) where: Base-Base interactions energy: -353.967 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.030 local terms energy: -158.393181 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.335 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -521.034860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.034860 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.536 local terms energy: -155.131819 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.542 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -484.652835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.652835 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.578 local terms energy: -156.682797 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.008 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -430.392581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.392581 (E_RNA) where: Base-Base interactions energy: -291.171 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.667 local terms energy: -138.553701 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -40.012 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -369.168312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.168312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.168312 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.007 local terms energy: -118.846979 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -31.364 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -179.387526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.387526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.387526 (E_RNA) where: Base-Base interactions energy: -75.668 where: short stacking energy: -45.884 Base-Backbone interact. energy: 0.152 local terms energy: -103.871345 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.717 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -155.529152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.529152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.529152 (E_RNA) where: Base-Base interactions energy: -72.354 where: short stacking energy: -72.754 Base-Backbone interact. energy: 0.011 local terms energy: -83.185729 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.604 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -154.738278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.738278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.738278 (E_RNA) where: Base-Base interactions energy: -71.448 where: short stacking energy: -35.288 Base-Backbone interact. energy: -0.643 local terms energy: -82.647005 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: 3.987 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: 149 Temperature: 0.900000 Total energy: -581.686985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686985 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.277 local terms energy: -183.110422 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -57.822 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -565.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079611 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.307 local terms energy: -177.644014 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -56.082 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -510.875391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875391 (E_RNA) where: Base-Base interactions energy: -344.531 where: short stacking energy: -166.120 Base-Backbone interact. energy: 0.125 local terms energy: -166.469108 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -56.811 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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -521.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816654 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -148.891 Base-Backbone interact. energy: 1.210 local terms energy: -163.545379 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.137 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -462.957206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.957206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957206 (E_RNA) where: Base-Base interactions energy: -309.097 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.215 local terms energy: -153.645951 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -46.314 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -435.489336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.489336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.489336 (E_RNA) where: Base-Base interactions energy: -277.582 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.015 local terms energy: -157.892024 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.527 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -373.761311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.761311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761311 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.656 local terms energy: -130.574905 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -25.913 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -158.125503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.125503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.125503 (E_RNA) where: Base-Base interactions energy: -63.560 where: short stacking energy: -64.581 Base-Backbone interact. energy: -0.566 local terms energy: -93.999794 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -3.230 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -166.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.526712 (E_RNA) where: Base-Base interactions energy: -61.171 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.244 local terms energy: -105.111488 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -2.129 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -170.791468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.791468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.791468 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -39.393 Base-Backbone interact. energy: -0.897 local terms energy: -94.489355 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: 3.099 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -573.621882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621882 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -190.384 Base-Backbone interact. energy: -0.044 local terms energy: -185.182038 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -59.681 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -565.561015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561015 (E_RNA) where: Base-Base interactions energy: -379.302 where: short stacking energy: -187.181 Base-Backbone interact. energy: -0.070 local terms energy: -186.189315 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -60.036 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: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -548.139965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.139965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139965 (E_RNA) where: Base-Base interactions energy: -362.141 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.458 local terms energy: -185.540608 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -47.701 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -497.253078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.253078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253078 (E_RNA) where: Base-Base interactions energy: -333.679 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.017 local terms energy: -163.556646 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.636 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -470.800739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.800739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.800739 (E_RNA) where: Base-Base interactions energy: -313.996 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.116 local terms energy: -156.688496 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.540 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: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -431.918708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.918708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.918708 (E_RNA) where: Base-Base interactions energy: -288.137 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.974 local terms energy: -142.807569 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -36.593 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -384.150477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.150477 (E_RNA) where: Base-Base interactions energy: -251.792 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.607 local terms energy: -131.751847 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -161.921507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.921507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.921507 (E_RNA) where: Base-Base interactions energy: -65.695 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.543 local terms energy: -95.683241 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -0.903 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -164.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.668141 (E_RNA) where: Base-Base interactions energy: -63.936 where: short stacking energy: -62.156 Base-Backbone interact. energy: 0.044 local terms energy: -100.776140 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -9.025 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -156.352579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.352579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.352579 (E_RNA) where: Base-Base interactions energy: -59.021 where: short stacking energy: -38.052 Base-Backbone interact. energy: -1.638 local terms energy: -95.693593 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -18.289 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -569.992018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992018 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.057 local terms energy: -196.886390 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -57.469 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: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -552.300512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300512 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -177.135 Base-Backbone interact. energy: -1.462 local terms energy: -184.059741 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -533.880062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880062 (E_RNA) where: Base-Base interactions energy: -362.017 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.631 local terms energy: -171.231672 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.442 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -496.263548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.263548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.263548 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.048 local terms energy: -153.791093 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -467.207944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.207944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.207944 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -141.382 Base-Backbone interact. energy: -0.100 local terms energy: -169.674275 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.296 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: 151 Temperature: 1.150000 Total energy: -451.357111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.357111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.357111 (E_RNA) where: Base-Base interactions energy: -300.688 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.295 local terms energy: -150.374348 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.979 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -368.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.931927 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -108.443 Base-Backbone interact. energy: -0.932 local terms energy: -125.066418 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -25.209 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -224.831395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.831395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.831395 (E_RNA) where: Base-Base interactions energy: -131.355 where: short stacking energy: -65.842 Base-Backbone interact. energy: 0.295 local terms energy: -93.771948 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -4.975 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -172.817658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.817658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.817658 (E_RNA) where: Base-Base interactions energy: -72.664 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.465 local terms energy: -99.689233 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -13.249 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -141.599699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.599699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.599699 (E_RNA) where: Base-Base interactions energy: -40.776 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.299 local terms energy: -100.525103 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: 6.188 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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -563.546064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546064 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -187.988 Base-Backbone interact. energy: -0.085 local terms energy: -180.544705 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -58.031 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: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -553.699900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699900 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.869 local terms energy: -178.197008 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -56.616 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -547.238663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.238663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238663 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.516 local terms energy: -171.440822 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -56.152 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -497.735023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.735023 (E_RNA) where: Base-Base interactions energy: -340.818 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.485 local terms energy: -156.432319 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.692 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -458.172928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.172928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.172928 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.366 local terms energy: -148.545660 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -475.224780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.224780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224780 (E_RNA) where: Base-Base interactions energy: -321.556 where: short stacking energy: -154.797 Base-Backbone interact. energy: 0.617 local terms energy: -154.285588 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.505 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -321.665507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.665507 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.437 local terms energy: -120.386479 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -23.115 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -215.545315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.545315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.545315 (E_RNA) where: Base-Base interactions energy: -104.856 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.045 local terms energy: -110.644359 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -11.779 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -179.887295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.887295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.887295 (E_RNA) where: Base-Base interactions energy: -71.811 where: short stacking energy: -70.305 Base-Backbone interact. energy: -0.425 local terms energy: -107.650850 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -10.559 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -144.722973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.722973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.722973 (E_RNA) where: Base-Base interactions energy: -58.114 where: short stacking energy: -41.004 Base-Backbone interact. energy: -0.915 local terms energy: -85.694167 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: 0.734 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -560.169637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169637 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.076 local terms energy: -168.843674 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.632 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -551.392888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392888 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.969 local terms energy: -172.589732 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -53.257 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -540.478815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478815 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.730 local terms energy: -182.666984 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -55.927 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -482.475445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475445 (E_RNA) where: Base-Base interactions energy: -324.604 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.206 local terms energy: -157.666086 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -33.551 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -467.423658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.423658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.423658 (E_RNA) where: Base-Base interactions energy: -305.115 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.345 local terms energy: -161.964483 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -38.728 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -437.468379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.468379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.468379 (E_RNA) where: Base-Base interactions energy: -270.985 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.262 local terms energy: -166.221064 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -43.979 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -337.206740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.206740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.206740 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.279 local terms energy: -141.470560 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -28.795 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -231.344033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.344033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.344033 (E_RNA) where: Base-Base interactions energy: -111.034 where: short stacking energy: -75.704 Base-Backbone interact. energy: -0.484 local terms energy: -119.825436 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -17.948 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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -148.731896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.731896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.731896 (E_RNA) where: Base-Base interactions energy: -54.840 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.344 local terms energy: -93.548572 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: 2.007 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -143.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.117411 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -45.663 Base-Backbone interact. energy: -0.205 local terms energy: -86.587980 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: 1.457 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -564.437497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437497 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -182.285 Base-Backbone interact. energy: 0.891 local terms energy: -184.473444 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -55.457 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -562.271378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271378 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.044 local terms energy: -177.140387 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -54.701 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -534.056802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056802 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.223 local terms energy: -169.242547 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.907 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -508.508995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508995 (E_RNA) where: Base-Base interactions energy: -336.440 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.214 local terms energy: -171.855788 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -44.572 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -477.049692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.049692 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.057 local terms energy: -162.746635 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -26.041 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -445.872190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.872190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.872190 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.527 local terms energy: -160.795930 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -47.419 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -385.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802153 (E_RNA) where: Base-Base interactions energy: -232.968 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.212 local terms energy: -152.622565 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -30.594 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -227.088142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.088142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088142 (E_RNA) where: Base-Base interactions energy: -115.762 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.313 local terms energy: -111.013630 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -8.163 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: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -161.668907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.668907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.668907 (E_RNA) where: Base-Base interactions energy: -59.691 where: short stacking energy: -43.292 Base-Backbone interact. energy: -0.219 local terms energy: -101.759536 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -3.559 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -157.309775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.309775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.309775 (E_RNA) where: Base-Base interactions energy: -63.138 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.485 local terms energy: -93.686335 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -3.247 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -568.044695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044695 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -183.613 Base-Backbone interact. energy: -0.032 local terms energy: -178.070691 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -55.371 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -563.763145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763145 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.025 local terms energy: -182.841686 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -57.320 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -545.865472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865472 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.495 local terms energy: -168.301231 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.632 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -498.187701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.187701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187701 (E_RNA) where: Base-Base interactions energy: -333.138 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.099 local terms energy: -164.950738 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.281 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -490.531178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531178 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.826 local terms energy: -156.377784 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -46.710 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -440.679414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.679414 (E_RNA) where: Base-Base interactions energy: -284.637 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.007 local terms energy: -156.035379 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -21.129 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -384.877555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.877555 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.247 local terms energy: -141.764724 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -38.114 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -234.800386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.800386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.800386 (E_RNA) where: Base-Base interactions energy: -122.056 where: short stacking energy: -76.259 Base-Backbone interact. energy: -0.284 local terms energy: -112.460856 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -14.251 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -173.934508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.934508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.934508 (E_RNA) where: Base-Base interactions energy: -80.871 where: short stacking energy: -71.796 Base-Backbone interact. energy: -0.726 local terms energy: -92.337253 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -8.427 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -152.225272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.225272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.225272 (E_RNA) where: Base-Base interactions energy: -76.642 where: short stacking energy: -44.416 Base-Backbone interact. energy: -3.832 local terms energy: -71.750895 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 3.706 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -564.611855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.611855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611855 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.080 local terms energy: -183.533858 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -55.338 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -551.368977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368977 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.479 local terms energy: -185.378296 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -25.386 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -535.205286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205286 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.609 local terms energy: -173.060960 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -54.694 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -464.787535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787535 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -132.606 Base-Backbone interact. energy: -1.120 local terms energy: -157.876929 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -43.523 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -479.387688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.387688 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.092 local terms energy: -172.444235 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -55.244 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -457.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.843882 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.394 local terms energy: -142.298488 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -39.893 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -359.660832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660832 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.366 local terms energy: -142.419776 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -29.530 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -222.692910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.692910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.692910 (E_RNA) where: Base-Base interactions energy: -116.639 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.787 local terms energy: -105.267199 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -3.645 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -168.957342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.957342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.957342 (E_RNA) where: Base-Base interactions energy: -68.409 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.157 local terms energy: -100.391213 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -0.437 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -150.769525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.769525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.769525 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.371 local terms energy: -93.231880 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -2.795 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -574.277322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277322 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.004 local terms energy: -190.964608 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -58.707 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -568.962452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962452 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -190.201 Base-Backbone interact. energy: -0.008 local terms energy: -174.494621 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -56.977 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -548.147957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147957 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -182.383 Base-Backbone interact. energy: -0.293 local terms energy: -172.706008 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -22.167 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -486.142779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.142779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.142779 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.578 local terms energy: -168.157644 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.303 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -443.957928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.957928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.957928 (E_RNA) where: Base-Base interactions energy: -298.221 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.652 local terms energy: -145.085057 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.005 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -447.880242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.880242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.880242 (E_RNA) where: Base-Base interactions energy: -299.919 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.635 local terms energy: -147.326139 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -35.610 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -378.463246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463246 (E_RNA) where: Base-Base interactions energy: -238.688 where: short stacking energy: -126.949 Base-Backbone interact. energy: 0.810 local terms energy: -140.584968 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.528 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -237.083023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.083023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.083023 (E_RNA) where: Base-Base interactions energy: -129.570 where: short stacking energy: -74.076 Base-Backbone interact. energy: 1.141 local terms energy: -108.653905 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -7.613 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -163.405652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.405652 (E_RNA) where: Base-Base interactions energy: -61.557 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.495 local terms energy: -101.353576 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -169.638925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.638925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.638925 (E_RNA) where: Base-Base interactions energy: -87.969 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.098 local terms energy: -81.572244 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -0.032 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -572.076996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076996 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.467 local terms energy: -178.799301 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -54.594 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -548.224856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224856 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -151.423 Base-Backbone interact. energy: 0.285 local terms energy: -168.034206 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.051 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -551.193128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193128 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -169.227 Base-Backbone interact. energy: 0.175 local terms energy: -175.246821 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -56.081 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -483.339770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339770 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.495 local terms energy: -166.476621 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -46.329 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: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -451.599524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.599524 (E_RNA) where: Base-Base interactions energy: -297.315 where: short stacking energy: -140.997 Base-Backbone interact. energy: 1.225 local terms energy: -155.509700 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -466.625259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.625259 (E_RNA) where: Base-Base interactions energy: -316.648 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.455 local terms energy: -149.521583 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.039 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -388.020040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.020040 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -120.951 Base-Backbone interact. energy: -2.108 local terms energy: -144.622345 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -36.443 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -228.654882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.654882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.654882 (E_RNA) where: Base-Base interactions energy: -118.366 where: short stacking energy: -69.021 Base-Backbone interact. energy: 0.197 local terms energy: -110.486681 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -12.968 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -160.622252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.622252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.622252 (E_RNA) where: Base-Base interactions energy: -76.203 where: short stacking energy: -64.973 Base-Backbone interact. energy: 0.571 local terms energy: -84.989967 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -2.493 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -154.897939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.897939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.897939 (E_RNA) where: Base-Base interactions energy: -52.787 where: short stacking energy: -35.386 Base-Backbone interact. energy: 1.713 local terms energy: -103.824309 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -3.386 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -569.953986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953986 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.008 local terms energy: -181.076718 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -56.351 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -557.963584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963584 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.631 local terms energy: -176.170286 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -52.332 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -550.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019781 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.313 local terms energy: -175.644992 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -56.517 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: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -491.589599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.589599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.589599 (E_RNA) where: Base-Base interactions energy: -327.482 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.094 local terms energy: -164.013414 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.128 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -444.191273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.191273 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.943 local terms energy: -139.017907 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.828 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -452.750203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.750203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.750203 (E_RNA) where: Base-Base interactions energy: -317.918 where: short stacking energy: -130.472 Base-Backbone interact. energy: 1.292 local terms energy: -136.124853 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.253 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -360.319152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319152 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -129.120 Base-Backbone interact. energy: 0.394 local terms energy: -122.022091 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -35.886 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -222.371209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.371209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.371209 (E_RNA) where: Base-Base interactions energy: -117.762 where: short stacking energy: -69.170 Base-Backbone interact. energy: 0.936 local terms energy: -105.545098 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -4.258 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -174.781594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.781594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.781594 (E_RNA) where: Base-Base interactions energy: -79.169 where: short stacking energy: -57.977 Base-Backbone interact. energy: 5.874 local terms energy: -101.486595 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -2.593 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -156.673591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.673591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.673591 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -68.469 Base-Backbone interact. energy: -0.560 local terms energy: -84.777298 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -9.112 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -576.311955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311955 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -183.418 Base-Backbone interact. energy: -0.819 local terms energy: -184.666791 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -57.620 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -540.033695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033695 (E_RNA) where: Base-Base interactions energy: -361.747 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.684 local terms energy: -177.602350 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -56.415 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -551.214402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214402 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.045 local terms energy: -170.013840 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -53.567 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -463.298000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.298000 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.015 local terms energy: -167.362693 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.283 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -455.122052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.122052 (E_RNA) where: Base-Base interactions energy: -310.548 where: short stacking energy: -149.867 Base-Backbone interact. energy: 4.257 local terms energy: -148.831082 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -38.930 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -451.609275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609275 (E_RNA) where: Base-Base interactions energy: -310.656 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.048 local terms energy: -140.905061 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -43.103 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -329.989058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.989058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.989058 (E_RNA) where: Base-Base interactions energy: -191.398 where: short stacking energy: -99.774 Base-Backbone interact. energy: 0.118 local terms energy: -138.709224 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -24.682 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -215.609223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.609223 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -73.692 Base-Backbone interact. energy: -0.153 local terms energy: -108.370681 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -9.883 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -181.660298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.660298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.660298 (E_RNA) where: Base-Base interactions energy: -78.381 where: short stacking energy: -50.754 Base-Backbone interact. energy: 0.862 local terms energy: -104.141011 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -1.877 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -146.945475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.945475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.945475 (E_RNA) where: Base-Base interactions energy: -47.832 where: short stacking energy: -47.832 Base-Backbone interact. energy: -0.417 local terms energy: -98.696819 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -1.403 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: 161 Temperature: 0.900000 Total energy: -573.460361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.460361 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.069 local terms energy: -181.007099 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -55.600 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -555.092614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092614 (E_RNA) where: Base-Base interactions energy: -379.128 where: short stacking energy: -175.776 Base-Backbone interact. energy: 0.280 local terms energy: -176.244663 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -54.881 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -549.408663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.408663 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.725 local terms energy: -175.754742 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.094 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -465.488329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488329 (E_RNA) where: Base-Base interactions energy: -307.450 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.793 local terms energy: -157.245119 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -38.862 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -449.022584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.022584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.022584 (E_RNA) where: Base-Base interactions energy: -292.991 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.037 local terms energy: -155.994342 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -41.408 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -434.377252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.377252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.377252 (E_RNA) where: Base-Base interactions energy: -287.823 where: short stacking energy: -125.958 Base-Backbone interact. energy: -0.057 local terms energy: -146.497531 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -41.298 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -350.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.811611 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -102.401 Base-Backbone interact. energy: -1.310 local terms energy: -136.022416 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -27.096 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -223.161903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.161903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.161903 (E_RNA) where: Base-Base interactions energy: -103.682 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.817 local terms energy: -118.663047 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -5.830 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -187.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.911196 (E_RNA) where: Base-Base interactions energy: -77.944 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.178 local terms energy: -109.789508 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -9.614 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -149.048605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.048605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.048605 (E_RNA) where: Base-Base interactions energy: -41.175 where: short stacking energy: -41.856 Base-Backbone interact. energy: 0.925 local terms energy: -108.798806 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: 2.108 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: 162 Temperature: 0.900000 Total energy: -568.820461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820461 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -189.895 Base-Backbone interact. energy: -0.688 local terms energy: -196.810504 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -59.955 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -552.601823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601823 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -175.205 Base-Backbone interact. energy: -0.682 local terms energy: -167.588953 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -53.275 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -543.696665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696665 (E_RNA) where: Base-Base interactions energy: -363.130 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.007 local terms energy: -180.560229 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -54.912 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: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -505.332381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.332381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.332381 (E_RNA) where: Base-Base interactions energy: -332.891 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.833 local terms energy: -171.608279 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.662 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -481.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586673 (E_RNA) where: Base-Base interactions energy: -317.617 where: short stacking energy: -135.712 Base-Backbone interact. energy: 0.070 local terms energy: -164.038972 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -40.684 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -371.906156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.906156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.906156 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.198 local terms energy: -144.869444 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -30.811 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -332.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.487821 (E_RNA) where: Base-Base interactions energy: -208.820 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.328 local terms energy: -123.339881 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -23.262 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -211.542264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.542264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.542264 (E_RNA) where: Base-Base interactions energy: -104.004 where: short stacking energy: -69.123 Base-Backbone interact. energy: 0.424 local terms energy: -107.962523 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -4.005 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -158.693303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.693303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.693303 (E_RNA) where: Base-Base interactions energy: -48.202 where: short stacking energy: -46.643 Base-Backbone interact. energy: -1.002 local terms energy: -109.489252 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: 1.163 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -151.382576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.382576 (E_RNA) where: Base-Base interactions energy: -59.384 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.245 local terms energy: -91.753458 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -5.833 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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -558.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.633438 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -173.702 Base-Backbone interact. energy: -1.152 local terms energy: -179.502328 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -56.145 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -551.023500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023500 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -186.584 Base-Backbone interact. energy: -0.007 local terms energy: -178.228335 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -54.463 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -525.376540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376540 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.738 local terms energy: -161.806624 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.323 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -499.751325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.751325 (E_RNA) where: Base-Base interactions energy: -326.354 where: short stacking energy: -167.258 Base-Backbone interact. energy: 0.498 local terms energy: -173.895601 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -52.973 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -467.893759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.893759 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.496 local terms energy: -153.923362 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -42.039 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -413.173681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.173681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.173681 (E_RNA) where: Base-Base interactions energy: -287.158 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.325 local terms energy: -125.690960 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -347.322685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322685 (E_RNA) where: Base-Base interactions energy: -218.676 where: short stacking energy: -107.645 Base-Backbone interact. energy: 1.975 local terms energy: -130.621570 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -22.729 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -166.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.813712 (E_RNA) where: Base-Base interactions energy: -66.503 where: short stacking energy: -59.844 Base-Backbone interact. energy: 0.827 local terms energy: -101.137664 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -3.442 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -181.857253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.857253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.857253 (E_RNA) where: Base-Base interactions energy: -75.192 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.990 local terms energy: -105.674325 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -14.881 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -177.886068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.886068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.886068 (E_RNA) where: Base-Base interactions energy: -75.305 where: short stacking energy: -53.327 Base-Backbone interact. energy: -0.685 local terms energy: -101.896446 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: 2.568 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -561.086139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086139 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.658 local terms energy: -190.679836 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -57.648 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -549.427663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427663 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.676 local terms energy: -173.631236 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.734 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: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -523.109348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109348 (E_RNA) where: Base-Base interactions energy: -346.944 where: short stacking energy: -170.988 Base-Backbone interact. energy: 0.096 local terms energy: -176.261556 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.046 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -516.881875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.881875 (E_RNA) where: Base-Base interactions energy: -345.802 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.609 local terms energy: -170.470361 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -52.472 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -466.030604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.030604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.030604 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.485 local terms energy: -141.118926 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -38.000 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -412.830956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.830956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.830956 (E_RNA) where: Base-Base interactions energy: -283.924 where: short stacking energy: -125.680 Base-Backbone interact. energy: -2.629 local terms energy: -126.277929 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -30.452 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -346.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.939488 (E_RNA) where: Base-Base interactions energy: -213.408 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.599 local terms energy: -132.932540 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -24.414 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -182.310991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.310991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.310991 (E_RNA) where: Base-Base interactions energy: -79.493 where: short stacking energy: -53.903 Base-Backbone interact. energy: 0.400 local terms energy: -103.218377 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -1.617 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -167.441610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.441610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.441610 (E_RNA) where: Base-Base interactions energy: -54.790 where: short stacking energy: -51.848 Base-Backbone interact. energy: 1.864 local terms energy: -114.515424 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -5.490 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -169.919308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.919308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.919308 (E_RNA) where: Base-Base interactions energy: -71.536 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.965 local terms energy: -97.418158 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -14.894 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -561.755764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755764 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -183.978 Base-Backbone interact. energy: -0.154 local terms energy: -183.012431 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -55.482 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: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -561.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232272 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -179.408 Base-Backbone interact. energy: -0.668 local terms energy: -181.591628 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -53.886 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -512.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324433 (E_RNA) where: Base-Base interactions energy: -329.824 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.008 local terms energy: -182.492625 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -57.744 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -518.620336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620336 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.065 local terms energy: -156.930454 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -27.914 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -457.341191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.341191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.341191 (E_RNA) where: Base-Base interactions energy: -314.913 where: short stacking energy: -140.331 Base-Backbone interact. energy: 0.776 local terms energy: -143.203870 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.949 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -373.932446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.932446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.932446 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -120.030 Base-Backbone interact. energy: 0.625 local terms energy: -140.794048 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.663 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -369.166729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.166729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166729 (E_RNA) where: Base-Base interactions energy: -223.502 where: short stacking energy: -103.357 Base-Backbone interact. energy: -0.470 local terms energy: -145.195300 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -27.366 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -179.035537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.035537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.035537 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.632 local terms energy: -107.773719 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -0.477 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -159.635352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.635352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.635352 (E_RNA) where: Base-Base interactions energy: -78.493 where: short stacking energy: -52.325 Base-Backbone interact. energy: -0.589 local terms energy: -80.554009 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: 0.414 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -158.973921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.973921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.973921 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -57.167 Base-Backbone interact. energy: -0.484 local terms energy: -89.429197 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -3.059 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -570.254521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254521 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -186.065 Base-Backbone interact. energy: -0.452 local terms energy: -190.844376 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -57.656 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -553.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857862 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.067 local terms energy: -179.323728 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.780 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -534.791096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791096 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.144 local terms energy: -171.808093 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -52.836 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -499.230999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.230999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.230999 (E_RNA) where: Base-Base interactions energy: -330.141 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.150 local terms energy: -168.939885 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -53.018 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -461.012974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012974 (E_RNA) where: Base-Base interactions energy: -323.385 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.886 local terms energy: -136.742071 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -31.440 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -364.624373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624373 (E_RNA) where: Base-Base interactions energy: -213.168 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.356 local terms energy: -151.100677 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -36.580 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -368.767747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.767747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.767747 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -111.147 Base-Backbone interact. energy: 1.455 local terms energy: -125.276336 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -29.962 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -165.349270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.349270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.349270 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -59.340 Base-Backbone interact. energy: -1.343 local terms energy: -91.840673 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -1.500 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -188.897286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.897286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.897286 (E_RNA) where: Base-Base interactions energy: -87.929 where: short stacking energy: -67.971 Base-Backbone interact. energy: 1.599 local terms energy: -102.567000 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -8.851 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -159.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.529633 (E_RNA) where: Base-Base interactions energy: -70.234 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.233 local terms energy: -89.062755 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: 0.958 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -561.176694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176694 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.281 local terms energy: -192.691853 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -28.372 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: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -551.263939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.263939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263939 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -181.301 Base-Backbone interact. energy: -0.104 local terms energy: -176.973502 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -53.545 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -542.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318580 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.758 local terms energy: -174.938591 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.514 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -499.148427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148427 (E_RNA) where: Base-Base interactions energy: -336.299 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.135 local terms energy: -162.713901 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.015 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -452.689934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.689934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.689934 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.407 local terms energy: -153.245162 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -43.564 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -406.903087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.903087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.903087 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.648 local terms energy: -135.984583 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -27.078 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -353.204458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.204458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.204458 (E_RNA) where: Base-Base interactions energy: -202.854 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.236 local terms energy: -150.114025 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -27.775 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -210.915140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.915140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.915140 (E_RNA) where: Base-Base interactions energy: -109.537 where: short stacking energy: -61.308 Base-Backbone interact. energy: 2.081 local terms energy: -103.458540 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -7.164 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -161.460825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.460825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.460825 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.252 local terms energy: -99.051271 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -1.272 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -134.557546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.557546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.557546 (E_RNA) where: Base-Base interactions energy: -57.619 where: short stacking energy: -35.407 Base-Backbone interact. energy: -0.651 local terms energy: -76.287770 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: 6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -575.769944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769944 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -180.913 Base-Backbone interact. energy: -0.047 local terms energy: -179.739921 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -57.791 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -553.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625544 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.306 local terms energy: -182.405154 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -54.322 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -530.280607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.280607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280607 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.601 local terms energy: -176.978810 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -486.236014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.236014 (E_RNA) where: Base-Base interactions energy: -329.055 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.485 local terms energy: -156.695968 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -45.563 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -455.934926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.934926 (E_RNA) where: Base-Base interactions energy: -301.356 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.701 local terms energy: -153.878348 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -42.446 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -405.503723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.503723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503723 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -108.337 Base-Backbone interact. energy: 2.155 local terms energy: -135.685459 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -27.273 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -332.080413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.080413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.080413 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.452 local terms energy: -141.625449 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -28.952 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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -154.756515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.756515 (E_RNA) where: Base-Base interactions energy: -47.521 where: short stacking energy: -47.937 Base-Backbone interact. energy: -0.475 local terms energy: -106.760051 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 3.685 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -174.011215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.011215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.011215 (E_RNA) where: Base-Base interactions energy: -74.840 where: short stacking energy: -44.798 Base-Backbone interact. energy: 1.195 local terms energy: -100.366195 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: 2.262 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -159.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.438573 (E_RNA) where: Base-Base interactions energy: -71.333 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.342 local terms energy: -87.763017 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: 5.517 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -566.347189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347189 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -180.746 Base-Backbone interact. energy: -0.601 local terms energy: -187.515659 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -55.835 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -543.174481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174481 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.008 local terms energy: -181.460876 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -56.081 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -538.715919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715919 (E_RNA) where: Base-Base interactions energy: -373.832 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.848 local terms energy: -164.035418 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.860 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: 169 Temperature: 1.050000 Total energy: -456.712379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.712379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.712379 (E_RNA) where: Base-Base interactions energy: -297.668 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.195 local terms energy: -158.850052 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -40.075 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -461.222872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222872 (E_RNA) where: Base-Base interactions energy: -305.971 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.179 local terms energy: -155.073397 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.624 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -416.398970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398970 (E_RNA) where: Base-Base interactions energy: -272.387 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.477 local terms energy: -143.534675 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -26.932 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -350.735882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.735882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.735882 (E_RNA) where: Base-Base interactions energy: -220.293 where: short stacking energy: -117.089 Base-Backbone interact. energy: 0.699 local terms energy: -131.142337 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -27.979 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: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -183.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.119972 (E_RNA) where: Base-Base interactions energy: -72.192 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.276 local terms energy: -110.652767 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -7.283 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -164.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.121482 (E_RNA) where: Base-Base interactions energy: -71.696 where: short stacking energy: -42.570 Base-Backbone interact. energy: 0.744 local terms energy: -93.169867 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: 2.696 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -160.349577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.349577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.349577 (E_RNA) where: Base-Base interactions energy: -58.711 where: short stacking energy: -43.348 Base-Backbone interact. energy: -0.166 local terms energy: -101.472357 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -14.283 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: 170 Temperature: 0.900000 Total energy: -559.186879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186879 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.736 local terms energy: -173.515158 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.968 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -545.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331151 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.120 local terms energy: -171.560420 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -29.346 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -517.594361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.594361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594361 (E_RNA) where: Base-Base interactions energy: -350.023 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.237 local terms energy: -167.334433 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.777 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -486.530852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.530852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.530852 (E_RNA) where: Base-Base interactions energy: -333.975 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.124 local terms energy: -152.431005 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -46.025 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -473.048418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.048418 (E_RNA) where: Base-Base interactions energy: -300.569 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.107 local terms energy: -172.372638 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -46.825 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -411.888887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.888887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.888887 (E_RNA) where: Base-Base interactions energy: -284.039 where: short stacking energy: -116.483 Base-Backbone interact. energy: -0.797 local terms energy: -127.053397 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -37.052 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: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -431.132198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132198 (E_RNA) where: Base-Base interactions energy: -283.182 where: short stacking energy: -125.859 Base-Backbone interact. energy: -2.028 local terms energy: -145.921987 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -34.670 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -169.451368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.451368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.451368 (E_RNA) where: Base-Base interactions energy: -58.887 where: short stacking energy: -58.887 Base-Backbone interact. energy: 0.650 local terms energy: -111.214525 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -9.774 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: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -221.337069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.337069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.337069 (E_RNA) where: Base-Base interactions energy: -118.685 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.189 local terms energy: -102.462748 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -15.431 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: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -155.143881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.143881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.143881 (E_RNA) where: Base-Base interactions energy: -64.989 where: short stacking energy: -34.959 Base-Backbone interact. energy: 0.694 local terms energy: -90.849316 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: 8.835 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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -569.149764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149764 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -170.759 Base-Backbone interact. energy: -1.110 local terms energy: -177.899041 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.711 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -557.588553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588553 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.032 local terms energy: -175.286757 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.311 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -529.476678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476678 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -160.931 Base-Backbone interact. energy: -1.861 local terms energy: -156.906862 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -42.341 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -459.952455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.952455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.952455 (E_RNA) where: Base-Base interactions energy: -317.431 where: short stacking energy: -141.353 Base-Backbone interact. energy: 0.616 local terms energy: -143.137582 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -36.222 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -496.621272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.621272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.621272 (E_RNA) where: Base-Base interactions energy: -340.245 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.082 local terms energy: -156.293880 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -49.786 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -376.509797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.509797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.509797 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -124.282 Base-Backbone interact. energy: 0.834 local terms energy: -134.316647 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -30.258 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -377.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.200043 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.581 local terms energy: -133.058783 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -29.484 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -232.865937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.865937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.865937 (E_RNA) where: Base-Base interactions energy: -115.369 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.132 local terms energy: -117.364712 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.768 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -162.046712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.046712 (E_RNA) where: Base-Base interactions energy: -49.405 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.371 local terms energy: -112.270579 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: 1.209 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -157.705468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.705468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.705468 (E_RNA) where: Base-Base interactions energy: -63.986 where: short stacking energy: -46.709 Base-Backbone interact. energy: 0.621 local terms energy: -94.340028 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -566.521087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521087 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -170.203 Base-Backbone interact. energy: -1.001 local terms energy: -181.116663 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -535.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.755107 (E_RNA) where: Base-Base interactions energy: -373.915 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.541 local terms energy: -161.298302 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -45.035 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -542.234718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234718 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.288 local terms energy: -173.192067 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -51.852 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -485.733948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.733948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.733948 (E_RNA) where: Base-Base interactions energy: -335.082 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.204 local terms energy: -150.447710 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -476.102540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.102540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.102540 (E_RNA) where: Base-Base interactions energy: -324.400 where: short stacking energy: -144.533 Base-Backbone interact. energy: -1.069 local terms energy: -150.633194 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -41.739 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -397.118175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.118175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118175 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.059 local terms energy: -142.769424 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.947 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -415.758961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.758961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.758961 (E_RNA) where: Base-Base interactions energy: -271.720 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.586 local terms energy: -143.452838 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -30.566 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -232.120095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.120095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.120095 (E_RNA) where: Base-Base interactions energy: -104.462 where: short stacking energy: -61.054 Base-Backbone interact. energy: 0.127 local terms energy: -127.784716 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -16.874 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -148.554589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.554589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.554589 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -42.528 Base-Backbone interact. energy: 0.463 local terms energy: -98.091647 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: 0.332 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -149.982827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.982827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.982827 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -54.804 Base-Backbone interact. energy: 1.634 local terms energy: -94.399818 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: 2.903 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -556.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232257 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.416 local terms energy: -185.177560 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -54.799 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -549.146522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146522 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.624 local terms energy: -180.181891 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -55.992 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -523.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.282500 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.773 local terms energy: -172.572286 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.182 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -480.888749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.888749 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -143.693 Base-Backbone interact. energy: 0.371 local terms energy: -158.383828 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -44.056 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -462.578151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.578151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.578151 (E_RNA) where: Base-Base interactions energy: -303.108 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.102 local terms energy: -159.368041 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.501 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -430.513223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.513223 (E_RNA) where: Base-Base interactions energy: -281.776 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.295 local terms energy: -148.442172 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.084 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -412.629268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.629268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.629268 (E_RNA) where: Base-Base interactions energy: -259.940 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.570 local terms energy: -152.119082 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -31.564 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -270.580403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.580403 (E_RNA) where: Base-Base interactions energy: -150.642 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.371 local terms energy: -119.567316 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -16.774 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -154.270613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.270613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.270613 (E_RNA) where: Base-Base interactions energy: -47.066 where: short stacking energy: -39.715 Base-Backbone interact. energy: 1.044 local terms energy: -108.248756 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -1.393 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -151.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.795291 (E_RNA) where: Base-Base interactions energy: -51.171 where: short stacking energy: -43.718 Base-Backbone interact. energy: -0.241 local terms energy: -100.382631 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: 2.722 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -564.073617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073617 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.106 local terms energy: -177.676198 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -52.596 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -551.023042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023042 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.119 local terms energy: -170.693529 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -55.131 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: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -515.895599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.895599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895599 (E_RNA) where: Base-Base interactions energy: -349.970 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.773 local terms energy: -165.152602 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.666 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -489.836431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836431 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.094 local terms energy: -162.290976 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -468.307213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.307213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.307213 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.541 local terms energy: -158.932497 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -41.946 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -440.453272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.453272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.453272 (E_RNA) where: Base-Base interactions energy: -288.979 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.233 local terms energy: -151.240837 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -41.323 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -423.360370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.360370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.360370 (E_RNA) where: Base-Base interactions energy: -271.988 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.083 local terms energy: -151.290083 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -41.099 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -296.321115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.321115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.321115 (E_RNA) where: Base-Base interactions energy: -184.195 where: short stacking energy: -96.694 Base-Backbone interact. energy: -1.181 local terms energy: -110.944548 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -17.223 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -169.039776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.039776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.039776 (E_RNA) where: Base-Base interactions energy: -58.658 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.347 local terms energy: -110.034564 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -3.597 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: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -147.444584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.444584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.444584 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -48.134 Base-Backbone interact. energy: 0.370 local terms energy: -101.533155 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -3.001 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -550.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521819 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.690 local terms energy: -177.104302 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.100 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: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -540.004361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004361 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.057 local terms energy: -167.635900 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -54.693 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -545.173245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173245 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.149 local terms energy: -179.429709 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -483.193777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.193777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.193777 (E_RNA) where: Base-Base interactions energy: -327.997 where: short stacking energy: -148.598 Base-Backbone interact. energy: 0.795 local terms energy: -155.991188 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -461.313908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.313908 (E_RNA) where: Base-Base interactions energy: -312.176 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.306 local terms energy: -148.832037 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -425.337962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.337962 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -126.523 Base-Backbone interact. energy: 0.127 local terms energy: -140.939262 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -33.714 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: 175 Temperature: 1.200000 Total energy: -368.261563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.261563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.261563 (E_RNA) where: Base-Base interactions energy: -231.584 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.106 local terms energy: -136.571662 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -34.239 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -263.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.733115 (E_RNA) where: Base-Base interactions energy: -152.865 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.185 local terms energy: -110.683052 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -5.966 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -150.226862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.226862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.226862 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -41.409 Base-Backbone interact. energy: -0.038 local terms energy: -98.683477 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -0.676 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -193.216887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.216887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.216887 (E_RNA) where: Base-Base interactions energy: -103.567 where: short stacking energy: -64.774 Base-Backbone interact. energy: 1.544 local terms energy: -91.193592 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: 0.478 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -566.698450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698450 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -192.052 Base-Backbone interact. energy: -0.015 local terms energy: -173.726703 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -55.282 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -546.425870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425870 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.006 local terms energy: -172.177866 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.037 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -475.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736478 (E_RNA) where: Base-Base interactions energy: -330.704 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.070 local terms energy: -144.963136 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -37.648 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -518.531801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531801 (E_RNA) where: Base-Base interactions energy: -348.634 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.004 local terms energy: -169.893039 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.627 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -441.516068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.516068 (E_RNA) where: Base-Base interactions energy: -278.922 where: short stacking energy: -131.346 Base-Backbone interact. energy: -0.321 local terms energy: -162.272780 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -37.735 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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -417.853367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.853367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.853367 (E_RNA) where: Base-Base interactions energy: -266.904 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.969 local terms energy: -149.980179 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -35.514 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -372.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.134955 (E_RNA) where: Base-Base interactions energy: -233.546 where: short stacking energy: -106.992 Base-Backbone interact. energy: -1.444 local terms energy: -137.145245 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -21.541 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -253.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.502340 (E_RNA) where: Base-Base interactions energy: -143.458 where: short stacking energy: -76.608 Base-Backbone interact. energy: -0.452 local terms energy: -109.592385 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -19.834 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -197.266992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.266992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.266992 (E_RNA) where: Base-Base interactions energy: -91.160 where: short stacking energy: -66.133 Base-Backbone interact. energy: -1.213 local terms energy: -104.894257 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -141.785978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.785978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.785978 (E_RNA) where: Base-Base interactions energy: -46.148 where: short stacking energy: -42.910 Base-Backbone interact. energy: 0.401 local terms energy: -96.038807 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: 1.782 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: 177 Temperature: 0.900000 Total energy: -571.939179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939179 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -183.633 Base-Backbone interact. energy: 0.656 local terms energy: -187.472593 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -55.241 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -550.509516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509516 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -187.102 Base-Backbone interact. energy: -0.755 local terms energy: -180.074919 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -57.906 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -471.355485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.355485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.355485 (E_RNA) where: Base-Base interactions energy: -297.896 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.009 local terms energy: -173.450526 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -46.866 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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -503.780354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.780354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.780354 (E_RNA) where: Base-Base interactions energy: -338.392 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.406 local terms energy: -164.982818 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -48.193 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -448.239129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.239129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.239129 (E_RNA) where: Base-Base interactions energy: -294.163 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.133 local terms energy: -153.943215 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -42.815 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -425.104107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.104107 (E_RNA) where: Base-Base interactions energy: -271.225 where: short stacking energy: -115.877 Base-Backbone interact. energy: -0.310 local terms energy: -153.568884 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -32.549 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -357.495557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.495557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.495557 (E_RNA) where: Base-Base interactions energy: -234.275 where: short stacking energy: -114.226 Base-Backbone interact. energy: 0.062 local terms energy: -123.283248 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -27.861 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: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -221.418461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.418461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.418461 (E_RNA) where: Base-Base interactions energy: -126.426 where: short stacking energy: -63.416 Base-Backbone interact. energy: -0.392 local terms energy: -94.600578 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -9.677 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -249.693904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.693904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.693904 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -76.904 Base-Backbone interact. energy: -0.108 local terms energy: -113.451812 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -17.245 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -162.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.021188 (E_RNA) where: Base-Base interactions energy: -61.547 where: short stacking energy: -51.831 Base-Backbone interact. energy: 0.720 local terms energy: -101.194140 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -544.922799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.922799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922799 (E_RNA) where: Base-Base interactions energy: -361.409 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.095 local terms energy: -183.418754 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -56.289 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -559.351855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351855 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -178.524 Base-Backbone interact. energy: -0.091 local terms energy: -167.797453 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.558 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -521.629814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.629814 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -159.549 Base-Backbone interact. energy: -1.019 local terms energy: -174.442827 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -473.884378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.884378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.884378 (E_RNA) where: Base-Base interactions energy: -311.292 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.180 local terms energy: -162.412193 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -45.015 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -465.100445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100445 (E_RNA) where: Base-Base interactions energy: -294.015 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.759 local terms energy: -170.326662 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.392 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -445.615304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.615304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.615304 (E_RNA) where: Base-Base interactions energy: -289.946 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.090 local terms energy: -155.579435 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -342.496870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.496870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.496870 (E_RNA) where: Base-Base interactions energy: -211.951 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.920 local terms energy: -129.625402 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -25.903 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -223.101419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.101419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.101419 (E_RNA) where: Base-Base interactions energy: -113.132 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.160 local terms energy: -109.809648 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -12.710 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -219.104151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.104151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.104151 (E_RNA) where: Base-Base interactions energy: -116.926 where: short stacking energy: -72.121 Base-Backbone interact. energy: 0.941 local terms energy: -103.119082 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -153.723364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.723364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.723364 (E_RNA) where: Base-Base interactions energy: -59.341 where: short stacking energy: -54.589 Base-Backbone interact. energy: 1.376 local terms energy: -95.757812 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -1.841 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -560.057356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057356 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.423 local terms energy: -179.363326 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -53.517 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -561.584635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584635 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.311 local terms energy: -189.755674 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -515.171493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.171493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.171493 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.470 local terms energy: -165.762917 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.804 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -476.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.139661 (E_RNA) where: Base-Base interactions energy: -315.586 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.108 local terms energy: -160.446179 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -40.362 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -432.741789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.741789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.741789 (E_RNA) where: Base-Base interactions energy: -283.534 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.540 local terms energy: -148.667392 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -37.829 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -441.179957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.179957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179957 (E_RNA) where: Base-Base interactions energy: -293.435 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.175 local terms energy: -147.569854 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -36.673 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -358.368034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.368034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.368034 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.021 local terms energy: -134.140427 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -25.982 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -236.747332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.747332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.747332 (E_RNA) where: Base-Base interactions energy: -133.186 where: short stacking energy: -71.943 Base-Backbone interact. energy: -1.010 local terms energy: -102.550516 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -6.665 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -191.947906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.947906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.947906 (E_RNA) where: Base-Base interactions energy: -89.675 where: short stacking energy: -47.219 Base-Backbone interact. energy: -0.489 local terms energy: -101.783908 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -3.986 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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -145.830600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.830600 (E_RNA) where: Base-Base interactions energy: -50.502 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.423 local terms energy: -94.905706 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: 1.861 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -562.843295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843295 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -178.902 Base-Backbone interact. energy: -1.154 local terms energy: -183.431167 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -57.295 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: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -559.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720133 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.085 local terms energy: -185.981314 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.564 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -530.620981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620981 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.024 local terms energy: -168.716904 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.582 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -473.354746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354746 (E_RNA) where: Base-Base interactions energy: -315.139 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.739 local terms energy: -157.477610 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -45.098 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -450.294226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.294226 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.269 local terms energy: -156.101093 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -49.125 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -428.334136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.334136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.334136 (E_RNA) where: Base-Base interactions energy: -281.123 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.531 local terms energy: -146.680802 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.162 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -384.427471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.427471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.427471 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -126.537 Base-Backbone interact. energy: 1.415 local terms energy: -140.353623 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -41.458 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -227.330269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.330269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.330269 (E_RNA) where: Base-Base interactions energy: -120.726 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.380 local terms energy: -106.224271 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -15.405 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: 180 Temperature: 1.300000 Total energy: -169.754471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.754471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.754471 (E_RNA) where: Base-Base interactions energy: -84.516 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.196 local terms energy: -85.042627 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -5.264 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -161.225406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.225406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.225406 (E_RNA) where: Base-Base interactions energy: -61.780 where: short stacking energy: -51.745 Base-Backbone interact. energy: -1.778 local terms energy: -97.667133 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -8.680 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -556.053613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053613 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.740 local terms energy: -175.483003 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -52.749 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -552.665567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665567 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.168 local terms energy: -182.703310 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -54.626 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -532.987372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.987372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987372 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.021 local terms energy: -171.436637 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -52.945 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -485.021058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.021058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.021058 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -151.091 Base-Backbone interact. energy: 0.283 local terms energy: -153.721473 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -43.214 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -464.082343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.082343 (E_RNA) where: Base-Base interactions energy: -308.947 where: short stacking energy: -152.266 Base-Backbone interact. energy: -1.133 local terms energy: -154.001701 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.115 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -408.503034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.503034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.503034 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.250 local terms energy: -146.702876 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -33.929 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -411.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.635667 (E_RNA) where: Base-Base interactions energy: -276.970 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.409 local terms energy: -134.256883 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -27.428 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -230.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.575685 (E_RNA) where: Base-Base interactions energy: -116.961 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.385 local terms energy: -113.229159 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -15.880 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -165.764698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.764698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.764698 (E_RNA) where: Base-Base interactions energy: -53.039 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.337 local terms energy: -112.388435 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -4.215 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -147.425633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.425633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.425633 (E_RNA) where: Base-Base interactions energy: -63.687 where: short stacking energy: -53.651 Base-Backbone interact. energy: 5.768 local terms energy: -89.506590 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: 3.150 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -551.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.796823 (E_RNA) where: Base-Base interactions energy: -368.457 where: short stacking energy: -174.119 Base-Backbone interact. energy: 2.436 local terms energy: -185.775549 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -50.206 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -567.403422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403422 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -182.701 Base-Backbone interact. energy: -0.178 local terms energy: -189.823321 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -58.837 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -534.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361893 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.058 local terms energy: -168.491663 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.760 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -474.492348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.492348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.492348 (E_RNA) where: Base-Base interactions energy: -324.357 where: short stacking energy: -138.524 Base-Backbone interact. energy: 0.953 local terms energy: -151.088725 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -466.999804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.999804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.999804 (E_RNA) where: Base-Base interactions energy: -308.941 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.118 local terms energy: -157.940398 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -42.918 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -391.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789231 (E_RNA) where: Base-Base interactions energy: -245.850 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.789 local terms energy: -145.150683 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -33.911 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -387.218239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.218239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.218239 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.567 local terms energy: -135.523472 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -29.431 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -209.993065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.993065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.993065 (E_RNA) where: Base-Base interactions energy: -98.948 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.112 local terms energy: -110.932967 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -7.247 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -162.785873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.785873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.785873 (E_RNA) where: Base-Base interactions energy: -58.190 where: short stacking energy: -51.918 Base-Backbone interact. energy: -0.376 local terms energy: -104.219399 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.032 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -159.018049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.018049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.018049 (E_RNA) where: Base-Base interactions energy: -55.336 where: short stacking energy: -50.731 Base-Backbone interact. energy: -0.259 local terms energy: -103.423471 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.215 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -552.785222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785222 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.950 local terms energy: -188.722063 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -54.341 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -558.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014561 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -184.906 Base-Backbone interact. energy: -0.008 local terms energy: -175.997332 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -57.774 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -525.486227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.486227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486227 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.784 local terms energy: -174.032916 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.161 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -474.498338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.498338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.498338 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.360 local terms energy: -153.117374 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -40.103 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -449.449381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.449381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.449381 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -137.621 Base-Backbone interact. energy: -1.752 local terms energy: -154.809855 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -43.010 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -416.553044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.553044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.553044 (E_RNA) where: Base-Base interactions energy: -275.035 where: short stacking energy: -131.367 Base-Backbone interact. energy: 1.475 local terms energy: -142.993946 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -34.963 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: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -384.210476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.210476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.210476 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -118.163 Base-Backbone interact. energy: 0.380 local terms energy: -144.456653 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -32.740 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -243.497312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.497312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.497312 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -71.915 Base-Backbone interact. energy: 1.820 local terms energy: -100.698956 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: 1.611 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -165.204908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.204908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.204908 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -60.732 Base-Backbone interact. energy: 0.482 local terms energy: -93.161498 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -2.747 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -140.850870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.850870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.850870 (E_RNA) where: Base-Base interactions energy: -57.142 where: short stacking energy: -54.702 Base-Backbone interact. energy: 5.796 local terms energy: -89.504842 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -0.050 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -557.277618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277618 (E_RNA) where: Base-Base interactions energy: -372.728 where: short stacking energy: -166.375 Base-Backbone interact. energy: 0.010 local terms energy: -184.559994 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.936 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -561.706389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706389 (E_RNA) where: Base-Base interactions energy: -373.892 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.634 local terms energy: -187.180477 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -55.464 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -553.021589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021589 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.583 local terms energy: -175.446371 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.255 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -491.252298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.252298 (E_RNA) where: Base-Base interactions energy: -330.741 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.459 local terms energy: -160.052287 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -43.398 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -483.729859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.729859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.729859 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -166.080 Base-Backbone interact. energy: -1.033 local terms energy: -169.936296 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -54.014 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -408.918960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.918960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.918960 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -123.564 Base-Backbone interact. energy: -1.403 local terms energy: -159.354162 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -33.786 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -412.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.571608 (E_RNA) where: Base-Base interactions energy: -266.144 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.149 local terms energy: -146.278766 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -35.098 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -225.138288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.138288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.138288 (E_RNA) where: Base-Base interactions energy: -118.418 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.491 local terms energy: -106.228918 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -10.662 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -165.381418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.381418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.381418 (E_RNA) where: Base-Base interactions energy: -58.450 where: short stacking energy: -55.801 Base-Backbone interact. energy: 3.186 local terms energy: -110.117156 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -6.256 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -142.152572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.152572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.152572 (E_RNA) where: Base-Base interactions energy: -48.919 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.778 local terms energy: -92.455904 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: 5.809 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -550.624590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624590 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -173.572 Base-Backbone interact. energy: -1.575 local terms energy: -179.663568 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -53.566 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -539.808293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808293 (E_RNA) where: Base-Base interactions energy: -367.815 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.687 local terms energy: -171.306322 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -54.620 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -531.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523974 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -169.201 Base-Backbone interact. energy: 0.466 local terms energy: -181.914396 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -54.519 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -480.545158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.545158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.545158 (E_RNA) where: Base-Base interactions energy: -316.507 where: short stacking energy: -149.524 Base-Backbone interact. energy: 0.547 local terms energy: -164.584902 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -44.412 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -499.198880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.198880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198880 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.289 local terms energy: -147.598069 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -44.163 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -405.514759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.514759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514759 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -125.612 Base-Backbone interact. energy: -0.296 local terms energy: -147.109011 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -33.195 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -381.716060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716060 (E_RNA) where: Base-Base interactions energy: -243.629 where: short stacking energy: -121.919 Base-Backbone interact. energy: 1.951 local terms energy: -140.037521 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.142 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -250.674594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.674594 (E_RNA) where: Base-Base interactions energy: -133.644 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.605 local terms energy: -116.425446 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -15.296 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -159.543108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.543108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.543108 (E_RNA) where: Base-Base interactions energy: -61.478 where: short stacking energy: -54.920 Base-Backbone interact. energy: 1.277 local terms energy: -99.341402 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -7.565 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -149.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.365721 (E_RNA) where: Base-Base interactions energy: -52.472 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.192 local terms energy: -96.701685 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -5.244 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -552.773455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773455 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.033 local terms energy: -187.237352 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -56.454 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: 186 Temperature: 0.950000 Total energy: -544.837714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.837714 (E_RNA) where: Base-Base interactions energy: -372.968 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.173 local terms energy: -171.696675 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -55.068 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -530.700141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700141 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.747 local terms energy: -169.112773 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -57.778 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -484.491051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491051 (E_RNA) where: Base-Base interactions energy: -318.029 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.592 local terms energy: -165.869805 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -491.882986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.882986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.882986 (E_RNA) where: Base-Base interactions energy: -338.571 where: short stacking energy: -167.073 Base-Backbone interact. energy: 0.102 local terms energy: -153.413747 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.976 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -430.734478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.734478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.734478 (E_RNA) where: Base-Base interactions energy: -280.897 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.046 local terms energy: -149.791573 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -42.890 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -268.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.588985 (E_RNA) where: Base-Base interactions energy: -154.421 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.287 local terms energy: -113.881467 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -17.959 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -324.781156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.781156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.781156 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.313 local terms energy: -121.024572 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -21.252 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -163.544943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.544943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.544943 (E_RNA) where: Base-Base interactions energy: -72.944 where: short stacking energy: -66.576 Base-Backbone interact. energy: 3.043 local terms energy: -93.643238 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: 0.403 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -146.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.406935 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.758 local terms energy: -85.866003 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: 12.898 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -571.444218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444218 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.146 local terms energy: -193.017889 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -57.756 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -550.803851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803851 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.628 local terms energy: -175.146087 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -21.520 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -537.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.194127 (E_RNA) where: Base-Base interactions energy: -356.685 where: short stacking energy: -169.571 Base-Backbone interact. energy: 1.980 local terms energy: -182.489125 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -52.943 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -505.224116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.224116 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -158.399 Base-Backbone interact. energy: 1.195 local terms energy: -172.906216 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.358 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -465.963216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.963216 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.212 local terms energy: -158.201704 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -44.577 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -446.120615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.120615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.120615 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.669 local terms energy: -146.370870 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.638 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -251.609889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.609889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.609889 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.274 local terms energy: -113.677456 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -299.643250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.643250 (E_RNA) where: Base-Base interactions energy: -168.548 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.316 local terms energy: -130.779056 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -32.504 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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -166.375081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.375081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.375081 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -63.805 Base-Backbone interact. energy: 0.566 local terms energy: -84.599607 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -1.706 tors. eta vs tors. theta energy: 0.611 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -157.925220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.925220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.925220 (E_RNA) where: Base-Base interactions energy: -55.616 where: short stacking energy: -41.527 Base-Backbone interact. energy: -0.604 local terms energy: -101.704424 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: 3.019 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -570.054267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054267 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -177.319 Base-Backbone interact. energy: -0.248 local terms energy: -188.713562 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -542.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747261 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.435 local terms energy: -175.384656 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -57.073 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -546.182778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182778 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.101 local terms energy: -168.714272 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -49.078 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -509.993024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993024 (E_RNA) where: Base-Base interactions energy: -343.946 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.800 local terms energy: -165.247270 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.646 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -454.164489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.164489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.164489 (E_RNA) where: Base-Base interactions energy: -303.991 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.381 local terms energy: -149.791962 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -37.359 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: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -440.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.637057 (E_RNA) where: Base-Base interactions energy: -289.734 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.419 local terms energy: -150.484212 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -31.562 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -315.058155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.058155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.058155 (E_RNA) where: Base-Base interactions energy: -171.999 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.445 local terms energy: -142.614481 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -26.239 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -273.281240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.281240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.281240 (E_RNA) where: Base-Base interactions energy: -160.425 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.327 local terms energy: -112.529262 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -13.848 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: 188 Temperature: 1.300000 Total energy: -159.172274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.172274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.172274 (E_RNA) where: Base-Base interactions energy: -66.068 where: short stacking energy: -59.687 Base-Backbone interact. energy: -1.210 local terms energy: -91.894092 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -3.145 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -156.577402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.577402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.577402 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -36.539 Base-Backbone interact. energy: -1.887 local terms energy: -88.091721 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: 1.840 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -564.130149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130149 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -168.154 Base-Backbone interact. energy: 0.267 local terms energy: -187.247286 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -552.895117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895117 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -179.355 Base-Backbone interact. energy: -0.108 local terms energy: -178.668222 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -57.185 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -527.756890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.756890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756890 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.423 local terms energy: -157.608000 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.997 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -518.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.770788 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.723 local terms energy: -172.201119 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -47.187 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -426.338426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.338426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.338426 (E_RNA) where: Base-Base interactions energy: -276.680 where: short stacking energy: -135.997 Base-Backbone interact. energy: -1.753 local terms energy: -147.904992 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -41.115 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -441.911961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.911961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.911961 (E_RNA) where: Base-Base interactions energy: -291.660 where: short stacking energy: -131.773 Base-Backbone interact. energy: -1.240 local terms energy: -149.011664 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -39.508 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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -332.634110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634110 (E_RNA) where: Base-Base interactions energy: -196.516 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.196 local terms energy: -135.921965 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -31.091 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -255.363473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.363473 (E_RNA) where: Base-Base interactions energy: -142.691 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.262 local terms energy: -112.410881 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -11.660 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: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -163.227720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.227720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.227720 (E_RNA) where: Base-Base interactions energy: -70.200 where: short stacking energy: -57.595 Base-Backbone interact. energy: -1.050 local terms energy: -91.977722 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -1.737 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -151.210054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.210054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.210054 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.618 local terms energy: -101.941374 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -7.733 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -550.854059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.854059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854059 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -170.299 Base-Backbone interact. energy: 1.834 local terms energy: -180.045978 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.356 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -548.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690657 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -174.457 Base-Backbone interact. energy: -1.153 local terms energy: -180.509521 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -53.185 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -515.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128839 (E_RNA) where: Base-Base interactions energy: -357.223 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.166 local terms energy: -157.740010 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -16.780 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -509.011136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.011136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011136 (E_RNA) where: Base-Base interactions energy: -339.910 where: short stacking energy: -155.584 Base-Backbone interact. energy: -1.004 local terms energy: -168.096304 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.082 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: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -461.236823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.236823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.236823 (E_RNA) where: Base-Base interactions energy: -300.693 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.757 local terms energy: -159.787395 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -421.097523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.097523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097523 (E_RNA) where: Base-Base interactions energy: -266.087 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.283 local terms energy: -154.728126 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.223 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -322.490374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.490374 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -119.684 Base-Backbone interact. energy: 3.639 local terms energy: -120.045438 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -28.759 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -225.360193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.360193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.360193 (E_RNA) where: Base-Base interactions energy: -102.327 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.159 local terms energy: -122.874048 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -11.528 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -193.657870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.657870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.657870 (E_RNA) where: Base-Base interactions energy: -83.336 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.594 local terms energy: -109.728274 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -11.100 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: 190 Temperature: 1.350000 Total energy: -156.978630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.978630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.978630 (E_RNA) where: Base-Base interactions energy: -46.251 where: short stacking energy: -41.300 Base-Backbone interact. energy: 1.040 local terms energy: -111.767072 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: 1.419 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -566.327755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327755 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -171.441 Base-Backbone interact. energy: 0.937 local terms energy: -182.307871 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -56.921 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -535.615234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.615234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615234 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.377 local terms energy: -170.864639 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -51.273 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -542.618793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.618793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618793 (E_RNA) where: Base-Base interactions energy: -367.891 where: short stacking energy: -149.633 Base-Backbone interact. energy: 0.048 local terms energy: -174.775778 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.231 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -521.414743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414743 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.984 local terms energy: -163.785650 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.470 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -450.507043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.507043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.507043 (E_RNA) where: Base-Base interactions energy: -294.319 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.002 local terms energy: -156.185400 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.296 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -443.082042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.082042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.082042 (E_RNA) where: Base-Base interactions energy: -294.692 where: short stacking energy: -152.017 Base-Backbone interact. energy: -1.124 local terms energy: -147.265582 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -42.328 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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -324.914252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.914252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914252 (E_RNA) where: Base-Base interactions energy: -195.734 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.562 local terms energy: -128.618695 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -26.864 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -214.738888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.738888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.738888 (E_RNA) where: Base-Base interactions energy: -112.312 where: short stacking energy: -55.994 Base-Backbone interact. energy: -1.282 local terms energy: -101.144420 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -2.703 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -168.861844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.861844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.861844 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -55.918 Base-Backbone interact. energy: 0.618 local terms energy: -106.300049 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -5.633 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: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -145.774611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.774611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.774611 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.584 local terms energy: -94.820515 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -2.867 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -562.639555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.639555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639555 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.218 local terms energy: -177.309198 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -56.027 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -551.171947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.171947 (E_RNA) where: Base-Base interactions energy: -367.466 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.101 local terms energy: -183.605464 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.838 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -542.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098452 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -176.783 Base-Backbone interact. energy: -0.978 local terms energy: -181.167590 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -55.310 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -510.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423323 (E_RNA) where: Base-Base interactions energy: -332.801 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.854 local terms energy: -176.768325 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.982 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -434.743852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.743852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.743852 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -133.101 Base-Backbone interact. energy: 0.145 local terms energy: -150.634134 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -32.884 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -439.422044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422044 (E_RNA) where: Base-Base interactions energy: -283.197 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.569 local terms energy: -155.655138 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -33.973 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -316.138054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.138054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.138054 (E_RNA) where: Base-Base interactions energy: -180.090 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.672 local terms energy: -135.376344 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -19.069 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -230.288982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.288982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.288982 (E_RNA) where: Base-Base interactions energy: -115.881 where: short stacking energy: -76.233 Base-Backbone interact. energy: -1.643 local terms energy: -112.764094 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -5.322 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -158.119087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.119087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.119087 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -56.989 Base-Backbone interact. energy: 6.709 local terms energy: -94.860670 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -1.192 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -148.294338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.294338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.294338 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -48.488 Base-Backbone interact. energy: -0.485 local terms energy: -97.387911 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -1.943 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -560.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351472 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.662 local terms energy: -179.509824 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.411 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -557.963273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963273 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -185.196 Base-Backbone interact. energy: -0.992 local terms energy: -180.035009 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -56.606 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -525.393274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.393274 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.175 local terms energy: -172.729887 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -55.548 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -498.729246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729246 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -155.748 Base-Backbone interact. energy: -1.026 local terms energy: -148.894274 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -423.926946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.926946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.926946 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -139.880 Base-Backbone interact. energy: 0.302 local terms energy: -152.205886 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -33.970 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -443.079266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.079266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.079266 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.570 local terms energy: -162.111316 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.696 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: 193 Temperature: 1.200000 Total energy: -285.203003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.203003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.203003 (E_RNA) where: Base-Base interactions energy: -178.881 where: short stacking energy: -101.019 Base-Backbone interact. energy: 1.087 local terms energy: -107.409057 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -16.958 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -222.930507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.930507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.930507 (E_RNA) where: Base-Base interactions energy: -113.729 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.063 local terms energy: -109.138829 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -13.272 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -154.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.870889 (E_RNA) where: Base-Base interactions energy: -61.020 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.740 local terms energy: -93.111496 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -7.672 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -137.505059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.505059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.505059 (E_RNA) where: Base-Base interactions energy: -51.431 where: short stacking energy: -17.576 Base-Backbone interact. energy: -2.403 local terms energy: -83.671423 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: 8.799 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -550.623791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623791 (E_RNA) where: Base-Base interactions energy: -368.620 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.193 local terms energy: -181.810684 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -53.534 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: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -558.391681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.391681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391681 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -187.697 Base-Backbone interact. energy: -0.043 local terms energy: -185.682239 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -26.303 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -520.141140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.141140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141140 (E_RNA) where: Base-Base interactions energy: -358.458 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.500 local terms energy: -161.183784 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.359 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -505.499467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.499467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499467 (E_RNA) where: Base-Base interactions energy: -341.551 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.320 local terms energy: -163.629024 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -438.661499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.661499 (E_RNA) where: Base-Base interactions energy: -283.315 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.420 local terms energy: -154.925660 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -34.819 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -456.031028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.031028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.031028 (E_RNA) where: Base-Base interactions energy: -302.233 where: short stacking energy: -160.698 Base-Backbone interact. energy: -1.068 local terms energy: -152.729837 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -40.788 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -302.086063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.086063 (E_RNA) where: Base-Base interactions energy: -187.172 where: short stacking energy: -102.714 Base-Backbone interact. energy: -1.346 local terms energy: -113.568130 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.123 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -224.818906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.818906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.818906 (E_RNA) where: Base-Base interactions energy: -114.542 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.458 local terms energy: -109.818418 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -8.612 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -162.689423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.689423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.689423 (E_RNA) where: Base-Base interactions energy: -59.649 where: short stacking energy: -59.042 Base-Backbone interact. energy: 1.873 local terms energy: -104.912869 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -7.185 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -149.754990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.754990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.754990 (E_RNA) where: Base-Base interactions energy: -55.344 where: short stacking energy: -34.356 Base-Backbone interact. energy: 1.695 local terms energy: -96.105736 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.902 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -561.743254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743254 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -159.016 Base-Backbone interact. energy: 1.238 local terms energy: -171.255897 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.525 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -564.113029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113029 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -182.645 Base-Backbone interact. energy: -0.006 local terms energy: -176.719671 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -56.929 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.458568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458568 (E_RNA) where: Base-Base interactions energy: -377.799 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.428 local terms energy: -174.230946 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -25.433 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -504.128980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.128980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.128980 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.077 local terms energy: -162.775821 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -463.373952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.373952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.373952 (E_RNA) where: Base-Base interactions energy: -299.805 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.247 local terms energy: -163.321863 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.352 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -432.378756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.378756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.378756 (E_RNA) where: Base-Base interactions energy: -282.468 where: short stacking energy: -132.757 Base-Backbone interact. energy: -1.142 local terms energy: -148.768430 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -314.088802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.088802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.088802 (E_RNA) where: Base-Base interactions energy: -180.581 where: short stacking energy: -93.099 Base-Backbone interact. energy: -1.268 local terms energy: -132.240166 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.895 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -221.968750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.968750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.968750 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.647 local terms energy: -102.159296 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -9.097 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -155.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.316796 (E_RNA) where: Base-Base interactions energy: -66.244 where: short stacking energy: -49.265 Base-Backbone interact. energy: 0.462 local terms energy: -89.534743 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: 3.270 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -169.898963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.898963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.898963 (E_RNA) where: Base-Base interactions energy: -104.242 where: short stacking energy: -65.469 Base-Backbone interact. energy: -1.305 local terms energy: -64.352110 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -4.478 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -6.812 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -569.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224384 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -178.352 Base-Backbone interact. energy: 0.602 local terms energy: -181.372703 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -56.415 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -555.997668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997668 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.489 local terms energy: -166.561576 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.888 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: 196 Temperature: 1.000000 Total energy: -533.237355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237355 (E_RNA) where: Base-Base interactions energy: -359.772 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.001 local terms energy: -173.463880 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -54.986 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -520.920393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.920393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920393 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.157 local terms energy: -176.568138 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -52.584 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -448.829492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.829492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.829492 (E_RNA) where: Base-Base interactions energy: -297.421 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.266 local terms energy: -151.142160 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -37.827 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -419.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.783568 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -140.956 Base-Backbone interact. energy: 0.997 local terms energy: -155.694482 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -43.555 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -284.500783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500783 (E_RNA) where: Base-Base interactions energy: -162.034 where: short stacking energy: -82.155 Base-Backbone interact. energy: 0.648 local terms energy: -123.114299 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -13.336 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -237.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.306206 (E_RNA) where: Base-Base interactions energy: -126.664 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.952 local terms energy: -109.689918 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -142.992728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.992728 (E_RNA) where: Base-Base interactions energy: -53.741 where: short stacking energy: -45.451 Base-Backbone interact. energy: -1.007 local terms energy: -88.244335 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: 8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -158.329629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.329629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.329629 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.456 local terms energy: -99.559115 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: 9.890 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -566.654687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654687 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.037 local terms energy: -187.257086 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -58.911 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -541.427103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427103 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.234 local terms energy: -167.871740 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.857 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -546.664091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664091 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -181.330 Base-Backbone interact. energy: 0.864 local terms energy: -172.364561 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -52.248 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -512.361691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.361691 (E_RNA) where: Base-Base interactions energy: -345.692 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.215 local terms energy: -166.454212 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.520 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -451.100555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.100555 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.770 local terms energy: -149.854725 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -41.702 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -427.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.485809 (E_RNA) where: Base-Base interactions energy: -268.601 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.119 local terms energy: -158.765686 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -39.812 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -327.767630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.767630 (E_RNA) where: Base-Base interactions energy: -191.782 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.396 local terms energy: -135.589527 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.332 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -238.005700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005700 (E_RNA) where: Base-Base interactions energy: -129.230 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.031 local terms energy: -108.745133 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -9.691 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -159.689521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.689521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.689521 (E_RNA) where: Base-Base interactions energy: -61.681 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.620 local terms energy: -97.388619 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.890 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -162.714468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.714468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.714468 (E_RNA) where: Base-Base interactions energy: -57.933 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.136 local terms energy: -104.646030 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -4.026 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -568.829138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829138 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -175.618 Base-Backbone interact. energy: -1.266 local terms energy: -180.186816 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -530.885367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885367 (E_RNA) where: Base-Base interactions energy: -360.709 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.106 local terms energy: -170.070044 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.373 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -536.418889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418889 (E_RNA) where: Base-Base interactions energy: -353.656 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.298 local terms energy: -182.464603 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -52.919 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -529.019186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019186 (E_RNA) where: Base-Base interactions energy: -362.409 where: short stacking energy: -164.936 Base-Backbone interact. energy: 0.299 local terms energy: -166.910032 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -52.659 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -457.822550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822550 (E_RNA) where: Base-Base interactions energy: -305.505 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.499 local terms energy: -151.818245 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.324 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -437.795592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.795592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.795592 (E_RNA) where: Base-Base interactions energy: -285.619 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.659 local terms energy: -151.517961 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -32.390 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -328.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447592 (E_RNA) where: Base-Base interactions energy: -206.154 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.592 local terms energy: -121.701585 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -20.436 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -172.854716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.854716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.854716 (E_RNA) where: Base-Base interactions energy: -77.924 where: short stacking energy: -46.634 Base-Backbone interact. energy: 1.623 local terms energy: -96.553486 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: 5.509 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -154.854634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.854634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.854634 (E_RNA) where: Base-Base interactions energy: -45.530 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.116 local terms energy: -109.207925 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 1.976 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -154.086514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.086514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.086514 (E_RNA) where: Base-Base interactions energy: -52.920 where: short stacking energy: -50.944 Base-Backbone interact. energy: -0.317 local terms energy: -100.849924 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: 1.629 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -568.188720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.188720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188720 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -178.920 Base-Backbone interact. energy: -0.508 local terms energy: -186.322457 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -58.888 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -537.494700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494700 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -167.297 Base-Backbone interact. energy: -1.065 local terms energy: -171.104371 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -48.013 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -532.882836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.882836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.882836 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -157.415 Base-Backbone interact. energy: -4.063 local terms energy: -166.268813 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -464.104524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.104524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104524 (E_RNA) where: Base-Base interactions energy: -306.904 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.617 local terms energy: -156.583913 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -42.855 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -530.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364731 (E_RNA) where: Base-Base interactions energy: -347.990 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.471 local terms energy: -181.903670 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.027 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -435.548288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.548288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.548288 (E_RNA) where: Base-Base interactions energy: -288.266 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.472 local terms energy: -146.809730 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -36.690 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -364.352612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.352612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.352612 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.896 local terms energy: -138.456364 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -23.907 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -155.352978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.352978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.352978 (E_RNA) where: Base-Base interactions energy: -58.799 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.163 local terms energy: -96.390854 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: 6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -199.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.845162 (E_RNA) where: Base-Base interactions energy: -91.129 where: short stacking energy: -61.662 Base-Backbone interact. energy: 0.114 local terms energy: -108.829785 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -10.317 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -157.880721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.880721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.880721 (E_RNA) where: Base-Base interactions energy: -75.552 where: short stacking energy: -59.303 Base-Backbone interact. energy: -2.164 local terms energy: -80.165256 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -2.282 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -561.709612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.709612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.709612 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.632 local terms energy: -180.665113 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -56.919 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -532.727473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.727473 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.674 local terms energy: -165.969684 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.180 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -537.564011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564011 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.011 local terms energy: -178.142187 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -53.130 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -460.858392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.858392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858392 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -142.297 Base-Backbone interact. energy: -1.708 local terms energy: -170.661002 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.956 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -445.801102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801102 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -142.916 Base-Backbone interact. energy: 0.590 local terms energy: -139.785686 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.302 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -484.239260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239260 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -156.148 Base-Backbone interact. energy: 0.294 local terms energy: -146.940906 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.199 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -388.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346346 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -115.047 Base-Backbone interact. energy: 2.280 local terms energy: -137.841008 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -31.691 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: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -176.244607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.244607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.244607 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.910 local terms energy: -109.516241 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -197.570139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.570139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.570139 (E_RNA) where: Base-Base interactions energy: -95.701 where: short stacking energy: -60.845 Base-Backbone interact. energy: 1.544 local terms energy: -103.413712 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -6.505 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -155.133271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.133271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.133271 (E_RNA) where: Base-Base interactions energy: -64.668 where: short stacking energy: -43.503 Base-Backbone interact. energy: -0.503 local terms energy: -89.962185 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -22.780 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -563.051728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051728 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.400 local terms energy: -190.711803 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -55.398 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -548.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790937 (E_RNA) where: Base-Base interactions energy: -370.234 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.390 local terms energy: -178.167353 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -53.506 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -536.302287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.302287 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.276 local terms energy: -167.549546 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -29.342 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -470.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.251193 (E_RNA) where: Base-Base interactions energy: -294.754 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.161 local terms energy: -175.336454 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -45.951 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -465.114250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114250 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.155 local terms energy: -151.255599 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -41.328 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -513.459969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.459969 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.968 local terms energy: -169.247314 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -23.353 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -412.626705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.626705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.626705 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -122.740 Base-Backbone interact. energy: 1.027 local terms energy: -140.517433 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -38.078 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -211.217525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.217525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.217525 (E_RNA) where: Base-Base interactions energy: -89.154 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.714 local terms energy: -121.349450 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.382 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -186.961549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961549 (E_RNA) where: Base-Base interactions energy: -102.067 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.462 local terms energy: -84.432756 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: 2.590 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -151.299354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.299354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.299354 (E_RNA) where: Base-Base interactions energy: -41.259 where: short stacking energy: -41.259 Base-Backbone interact. energy: -0.212 local terms energy: -109.827774 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -1.336 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -560.747385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747385 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.768 local terms energy: -185.055079 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -55.237 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -531.643605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.643605 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -150.747 Base-Backbone interact. energy: -1.014 local terms energy: -161.413249 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -44.542 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -491.234485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.234485 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.049 local terms energy: -169.720999 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -45.660 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -514.414046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.414046 (E_RNA) where: Base-Base interactions energy: -343.756 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.689 local terms energy: -169.969303 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -51.639 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -517.454982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454982 (E_RNA) where: Base-Base interactions energy: -345.122 where: short stacking energy: -161.047 Base-Backbone interact. energy: 1.097 local terms energy: -173.430238 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.869 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -455.210052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.210052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.210052 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.406 local terms energy: -156.267729 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.976 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -408.629560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.629560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.629560 (E_RNA) where: Base-Base interactions energy: -255.493 where: short stacking energy: -125.570 Base-Backbone interact. energy: 0.036 local terms energy: -153.172586 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -39.536 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -220.570286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.570286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570286 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.793 local terms energy: -106.779147 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -4.564 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -155.117095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.117095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.117095 (E_RNA) where: Base-Base interactions energy: -50.168 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.627 local terms energy: -104.321828 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: 3.701 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: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -158.282030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.282030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.282030 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -40.618 Base-Backbone interact. energy: -1.147 local terms energy: -82.276479 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: 8.397 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -557.671835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671835 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.976 local terms energy: -172.422292 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -54.151 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -495.723716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.723716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.723716 (E_RNA) where: Base-Base interactions energy: -331.206 where: short stacking energy: -164.521 Base-Backbone interact. energy: -1.968 local terms energy: -162.549517 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.644 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -533.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.672183 (E_RNA) where: Base-Base interactions energy: -353.442 where: short stacking energy: -179.700 Base-Backbone interact. energy: -0.365 local terms energy: -179.864692 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -53.549 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -506.854120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.854120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.854120 (E_RNA) where: Base-Base interactions energy: -340.650 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.860 local terms energy: -165.344442 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.423 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -500.409631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.409631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.409631 (E_RNA) where: Base-Base interactions energy: -345.185 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.689 local terms energy: -154.534913 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -45.044 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -447.557551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.557551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.557551 (E_RNA) where: Base-Base interactions energy: -293.956 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.124 local terms energy: -153.477337 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -37.289 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -390.392449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.392449 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.311 local terms energy: -146.749440 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -33.392 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -212.141390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.141390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.141390 (E_RNA) where: Base-Base interactions energy: -114.422 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.561 local terms energy: -97.158490 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -7.108 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -162.779392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.779392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.779392 (E_RNA) where: Base-Base interactions energy: -48.472 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.282 local terms energy: -114.025116 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -2.355 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -181.058138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.058138 (E_RNA) where: Base-Base interactions energy: -89.979 where: short stacking energy: -42.647 Base-Backbone interact. energy: -1.241 local terms energy: -89.838007 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -568.757427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757427 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -183.550 Base-Backbone interact. energy: -0.032 local terms energy: -190.875406 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -57.197 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -495.155491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.155491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.155491 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.275 local terms energy: -168.536367 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -45.544 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -520.545594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.545594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545594 (E_RNA) where: Base-Base interactions energy: -350.048 where: short stacking energy: -153.196 Base-Backbone interact. energy: 0.072 local terms energy: -170.568872 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.810 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: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -519.463633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463633 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -177.705 Base-Backbone interact. energy: -0.979 local terms energy: -157.675352 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -52.782 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -497.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.072617 (E_RNA) where: Base-Base interactions energy: -325.220 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.314 local terms energy: -171.539418 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -445.196447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.196447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.196447 (E_RNA) where: Base-Base interactions energy: -286.798 where: short stacking energy: -135.180 Base-Backbone interact. energy: -1.275 local terms energy: -157.123395 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -41.269 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -417.470810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.470810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.470810 (E_RNA) where: Base-Base interactions energy: -278.615 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.155 local terms energy: -138.700361 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.030 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -163.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.872445 (E_RNA) where: Base-Base interactions energy: -65.579 where: short stacking energy: -53.141 Base-Backbone interact. energy: 0.086 local terms energy: -98.378757 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -3.623 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -161.332174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.332174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.332174 (E_RNA) where: Base-Base interactions energy: -58.511 where: short stacking energy: -55.650 Base-Backbone interact. energy: 0.931 local terms energy: -103.752331 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -0.992 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -148.453807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.453807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.453807 (E_RNA) where: Base-Base interactions energy: -57.529 where: short stacking energy: -42.062 Base-Backbone interact. energy: -0.227 local terms energy: -90.697549 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: 7.493 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -566.279956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279956 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -183.968 Base-Backbone interact. energy: -0.055 local terms energy: -180.838305 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -56.745 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -521.662893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.662893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.662893 (E_RNA) where: Base-Base interactions energy: -352.332 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.227 local terms energy: -169.103949 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.948 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -492.086467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.086467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.086467 (E_RNA) where: Base-Base interactions energy: -318.180 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.983 local terms energy: -172.922977 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.327 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -482.736719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.736719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.736719 (E_RNA) where: Base-Base interactions energy: -324.048 where: short stacking energy: -148.047 Base-Backbone interact. energy: 2.162 local terms energy: -160.851266 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -41.824 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -477.784695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784695 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -145.955 Base-Backbone interact. energy: 0.186 local terms energy: -160.231766 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.309 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -420.286122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.286122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.286122 (E_RNA) where: Base-Base interactions energy: -265.470 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.259 local terms energy: -154.556827 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -31.186 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: 205 Temperature: 1.200000 Total energy: -431.600187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.600187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.600187 (E_RNA) where: Base-Base interactions energy: -298.782 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.290 local terms energy: -132.527794 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -189.706216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.706216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.706216 (E_RNA) where: Base-Base interactions energy: -82.461 where: short stacking energy: -46.032 Base-Backbone interact. energy: -1.442 local terms energy: -105.802973 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -2.339 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -167.217668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.217668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.217668 (E_RNA) where: Base-Base interactions energy: -76.182 where: short stacking energy: -59.621 Base-Backbone interact. energy: 2.238 local terms energy: -93.273290 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -5.423 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -147.827229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.827229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.827229 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.402 local terms energy: -109.559395 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: 1.592 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -563.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825801 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -177.980 Base-Backbone interact. energy: -0.694 local terms energy: -181.817338 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -521.588318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588318 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.081 local terms energy: -173.601604 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -28.225 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -512.722051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.722051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.722051 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.263 local terms energy: -163.452248 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.446 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -480.288373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.288373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.288373 (E_RNA) where: Base-Base interactions energy: -310.117 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.273 local terms energy: -169.898298 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -43.356 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -492.458547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.458547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.458547 (E_RNA) where: Base-Base interactions energy: -333.870 where: short stacking energy: -149.612 Base-Backbone interact. energy: -1.174 local terms energy: -157.414730 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -44.876 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -435.168768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.168768 (E_RNA) where: Base-Base interactions energy: -283.794 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.194 local terms energy: -151.180062 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.865 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -407.682479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.682479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.682479 (E_RNA) where: Base-Base interactions energy: -278.933 where: short stacking energy: -110.988 Base-Backbone interact. energy: -1.356 local terms energy: -127.393547 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -15.743 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -206.981612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.981612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.981612 (E_RNA) where: Base-Base interactions energy: -91.321 where: short stacking energy: -50.351 Base-Backbone interact. energy: 0.696 local terms energy: -116.356625 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: 2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -166.352695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.352695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.352695 (E_RNA) where: Base-Base interactions energy: -76.096 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.613 local terms energy: -89.643193 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: 5.185 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -146.298169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.298169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.298169 (E_RNA) where: Base-Base interactions energy: -48.260 where: short stacking energy: -46.566 Base-Backbone interact. energy: -0.318 local terms energy: -97.720356 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -6.137 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -575.750965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.750965 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -182.084 Base-Backbone interact. energy: -1.328 local terms energy: -196.828316 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -54.437 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -545.810762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.810762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810762 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.675 local terms energy: -173.737733 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.854 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -531.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127566 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.675 local terms energy: -167.777319 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.954 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -521.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073873 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.216 local terms energy: -176.902297 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.781 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: 207 Temperature: 1.100000 Total energy: -455.339538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.339538 (E_RNA) where: Base-Base interactions energy: -287.903 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.897 local terms energy: -166.538955 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -46.079 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -438.046155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.046155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.046155 (E_RNA) where: Base-Base interactions energy: -288.161 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.805 local terms energy: -149.079481 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -36.257 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: 207 Temperature: 1.200000 Total energy: -412.535153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.535153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.535153 (E_RNA) where: Base-Base interactions energy: -285.373 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.742 local terms energy: -126.419954 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -34.455 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -227.024851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.024851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.024851 (E_RNA) where: Base-Base interactions energy: -120.924 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.026 local terms energy: -106.074832 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -12.229 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -171.711861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.711861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.711861 (E_RNA) where: Base-Base interactions energy: -69.350 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.252 local terms energy: -102.109462 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -3.274 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -153.087038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.087038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.087038 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -32.815 Base-Backbone interact. energy: -1.013 local terms energy: -92.001433 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 4.165 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -578.984908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984908 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.501 local terms energy: -189.590813 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -55.600 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -539.728862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.728862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728862 (E_RNA) where: Base-Base interactions energy: -347.616 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.846 local terms energy: -191.266854 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -52.699 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: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -518.776560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.776560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.776560 (E_RNA) where: Base-Base interactions energy: -358.738 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.189 local terms energy: -159.849966 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.858 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: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -508.247264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.247264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247264 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.308 local terms energy: -166.543147 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.530 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -448.853894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.853894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.853894 (E_RNA) where: Base-Base interactions energy: -298.849 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.433 local terms energy: -149.571526 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -39.759 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -396.522511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.522511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.522511 (E_RNA) where: Base-Base interactions energy: -253.419 where: short stacking energy: -117.175 Base-Backbone interact. energy: 1.175 local terms energy: -144.278701 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -32.522 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -401.791167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.791167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.791167 (E_RNA) where: Base-Base interactions energy: -277.194 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.488 local terms energy: -124.109176 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -28.317 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -224.773937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.773937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.773937 (E_RNA) where: Base-Base interactions energy: -100.493 where: short stacking energy: -57.716 Base-Backbone interact. energy: -1.647 local terms energy: -122.633884 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -9.107 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -171.404621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.404621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.404621 (E_RNA) where: Base-Base interactions energy: -68.637 where: short stacking energy: -51.801 Base-Backbone interact. energy: -0.497 local terms energy: -102.270431 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -18.011 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -155.147195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.147195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.147195 (E_RNA) where: Base-Base interactions energy: -63.553 where: short stacking energy: -52.646 Base-Backbone interact. energy: -0.688 local terms energy: -90.906482 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -5.916 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -564.488788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488788 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -178.707 Base-Backbone interact. energy: -0.605 local terms energy: -176.512572 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -57.314 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: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -526.999526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999526 (E_RNA) where: Base-Base interactions energy: -359.198 where: short stacking energy: -150.256 Base-Backbone interact. energy: 1.331 local terms energy: -169.132419 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -47.983 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -530.079079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.079079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.079079 (E_RNA) where: Base-Base interactions energy: -354.135 where: short stacking energy: -166.857 Base-Backbone interact. energy: 0.871 local terms energy: -176.815334 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.858 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -520.032076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.032076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.032076 (E_RNA) where: Base-Base interactions energy: -353.548 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.277 local terms energy: -166.207844 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -51.258 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -444.900972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.900972 (E_RNA) where: Base-Base interactions energy: -295.766 where: short stacking energy: -129.215 Base-Backbone interact. energy: -1.540 local terms energy: -147.594763 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -35.715 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -427.623558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.623558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.623558 (E_RNA) where: Base-Base interactions energy: -278.033 where: short stacking energy: -124.018 Base-Backbone interact. energy: -1.048 local terms energy: -148.543191 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -42.648 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -424.125261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.125261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.125261 (E_RNA) where: Base-Base interactions energy: -275.711 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.625 local terms energy: -147.790149 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -42.818 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -196.740494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.740494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.740494 (E_RNA) where: Base-Base interactions energy: -104.412 where: short stacking energy: -59.683 Base-Backbone interact. energy: 0.423 local terms energy: -92.751372 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: 6.782 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -158.328788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.328788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.328788 (E_RNA) where: Base-Base interactions energy: -63.893 where: short stacking energy: -52.894 Base-Backbone interact. energy: -0.514 local terms energy: -93.921766 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -1.373 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -150.566745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.566745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.566745 (E_RNA) where: Base-Base interactions energy: -64.124 where: short stacking energy: -60.629 Base-Backbone interact. energy: 1.736 local terms energy: -88.178574 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -5.963 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -562.254127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.254127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254127 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -183.270 Base-Backbone interact. energy: -0.010 local terms energy: -186.062533 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -57.099 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: 210 Temperature: 0.950000 Total energy: -541.121472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121472 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -153.804 Base-Backbone interact. energy: -1.312 local terms energy: -152.386030 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -43.485 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -536.468713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.468713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468713 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -172.144 Base-Backbone interact. energy: 0.203 local terms energy: -175.332507 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.782 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -496.719134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.719134 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -154.218 Base-Backbone interact. energy: 0.026 local terms energy: -161.574054 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -46.720 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -444.964641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.964641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.964641 (E_RNA) where: Base-Base interactions energy: -291.103 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.313 local terms energy: -153.548383 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.524 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -411.316393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.316393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.316393 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -130.105 Base-Backbone interact. energy: -0.394 local terms energy: -142.842623 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -30.476 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -409.006446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.006446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.006446 (E_RNA) where: Base-Base interactions energy: -277.719 where: short stacking energy: -123.282 Base-Backbone interact. energy: 0.774 local terms energy: -132.061879 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.836 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -239.883500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.883500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.883500 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -81.344 Base-Backbone interact. energy: 0.934 local terms energy: -103.914889 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -5.828 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: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -159.703153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.703153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.703153 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -41.959 Base-Backbone interact. energy: -1.763 local terms energy: -115.002722 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: 1.798 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -168.726601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.726601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.726601 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.165 local terms energy: -103.455009 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -9.616 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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -567.993249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.993249 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.477 local terms energy: -175.413123 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -54.332 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: 211 Temperature: 0.950000 Total energy: -530.879438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.879438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.879438 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -147.550 Base-Backbone interact. energy: 1.753 local terms energy: -171.283648 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -530.480053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.480053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480053 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.109 local terms energy: -177.129648 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -51.456 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -504.672827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672827 (E_RNA) where: Base-Base interactions energy: -335.629 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.163 local terms energy: -168.880483 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -467.719781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.719781 (E_RNA) where: Base-Base interactions energy: -302.180 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.016 local terms energy: -165.523151 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -43.522 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -419.338333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.338333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.338333 (E_RNA) where: Base-Base interactions energy: -265.146 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.039 local terms energy: -154.153056 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -40.385 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -405.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.713768 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.274 local terms energy: -147.181088 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -20.510 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -253.621980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621980 (E_RNA) where: Base-Base interactions energy: -128.876 where: short stacking energy: -61.588 Base-Backbone interact. energy: -1.864 local terms energy: -122.881914 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -10.167 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -146.460153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.460153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.460153 (E_RNA) where: Base-Base interactions energy: -51.455 where: short stacking energy: -42.420 Base-Backbone interact. energy: 1.010 local terms energy: -96.015586 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -0.137 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -145.481171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.481171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481171 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.442 local terms energy: -97.306552 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 5.023 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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -561.383172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383172 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -178.161 Base-Backbone interact. energy: -0.137 local terms energy: -191.375551 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -57.072 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -540.217825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217825 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.049 local terms energy: -167.208826 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -47.264 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -531.849056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.849056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.849056 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -179.848 Base-Backbone interact. energy: -0.008 local terms energy: -165.956517 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.469 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -489.867440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.867440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.867440 (E_RNA) where: Base-Base interactions energy: -333.548 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.067 local terms energy: -156.252778 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -42.002 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -467.518665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.518665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.518665 (E_RNA) where: Base-Base interactions energy: -310.378 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.413 local terms energy: -156.727651 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -409.675353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.675353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.675353 (E_RNA) where: Base-Base interactions energy: -269.208 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.030 local terms energy: -140.497461 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.544 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: 212 Temperature: 1.200000 Total energy: -385.015144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.015144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.015144 (E_RNA) where: Base-Base interactions energy: -238.904 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.423 local terms energy: -145.687582 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -31.501 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -265.056103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.056103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.056103 (E_RNA) where: Base-Base interactions energy: -143.566 where: short stacking energy: -91.165 Base-Backbone interact. energy: -0.597 local terms energy: -120.892700 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -14.414 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -144.534559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.534559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.534559 (E_RNA) where: Base-Base interactions energy: -54.718 where: short stacking energy: -49.865 Base-Backbone interact. energy: 1.016 local terms energy: -90.832883 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -0.599 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -145.083422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.083422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.083422 (E_RNA) where: Base-Base interactions energy: -50.323 where: short stacking energy: -47.324 Base-Backbone interact. energy: -0.485 local terms energy: -94.275152 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: 1.976 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: 213 Temperature: 0.900000 Total energy: -557.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227383 (E_RNA) where: Base-Base interactions energy: -372.015 where: short stacking energy: -181.972 Base-Backbone interact. energy: 0.107 local terms energy: -185.319380 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -548.903632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903632 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.180 local terms energy: -179.307298 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -55.245 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -539.709378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.709378 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.131 local terms energy: -169.068130 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.891 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -508.711619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.711619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.711619 (E_RNA) where: Base-Base interactions energy: -366.757 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.421 local terms energy: -141.533273 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -42.478 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -436.215296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.215296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.215296 (E_RNA) where: Base-Base interactions energy: -283.358 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.872 local terms energy: -151.985555 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -36.174 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -413.376738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.376738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376738 (E_RNA) where: Base-Base interactions energy: -262.883 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.055 local terms energy: -150.439184 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -34.641 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -359.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.780977 (E_RNA) where: Base-Base interactions energy: -240.048 where: short stacking energy: -106.558 Base-Backbone interact. energy: -1.016 local terms energy: -118.716436 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.152 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -269.082499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.082499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.082499 (E_RNA) where: Base-Base interactions energy: -141.621 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.973 local terms energy: -126.489175 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -15.591 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -151.787605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.787605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.787605 (E_RNA) where: Base-Base interactions energy: -59.008 where: short stacking energy: -56.324 Base-Backbone interact. energy: -0.329 local terms energy: -92.450438 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -7.736 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -160.364732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.364732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.364732 (E_RNA) where: Base-Base interactions energy: -60.238 where: short stacking energy: -51.504 Base-Backbone interact. energy: 1.003 local terms energy: -101.129546 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: 4.294 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -547.432164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.432164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432164 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.040 local terms energy: -186.014131 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -53.789 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -560.069290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069290 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -175.900 Base-Backbone interact. energy: -1.563 local terms energy: -186.018722 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -58.334 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -558.855287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855287 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -188.045 Base-Backbone interact. energy: -0.090 local terms energy: -175.875722 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -57.540 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -519.434632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.434632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.434632 (E_RNA) where: Base-Base interactions energy: -349.900 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.697 local terms energy: -168.837664 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.497 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -449.316603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.316603 (E_RNA) where: Base-Base interactions energy: -294.951 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.642 local terms energy: -153.723319 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -38.248 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -405.951040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.951040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.951040 (E_RNA) where: Base-Base interactions energy: -258.620 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.184 local terms energy: -147.146639 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -33.032 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -338.272199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.272199 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.647 local terms energy: -115.869168 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -233.614569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.614569 (E_RNA) where: Base-Base interactions energy: -139.336 where: short stacking energy: -74.725 Base-Backbone interact. energy: -0.506 local terms energy: -93.772642 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -2.957 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -160.468084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.468084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.468084 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.428 local terms energy: -89.964491 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -3.927 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -156.150945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.150945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.150945 (E_RNA) where: Base-Base interactions energy: -79.434 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.546 local terms energy: -76.170795 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: 11.530 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -555.669510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669510 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.874 local terms energy: -163.677600 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.780 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -562.869966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869966 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.604 local terms energy: -174.928065 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -53.651 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -532.464412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464412 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.204 local terms energy: -172.908648 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.209 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -513.790160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.790160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790160 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -160.254 Base-Backbone interact. energy: -1.574 local terms energy: -162.424172 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.467 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -468.076184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.076184 (E_RNA) where: Base-Base interactions energy: -305.640 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.006 local terms energy: -162.430413 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -43.500 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -348.626309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.626309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.626309 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.625 local terms energy: -127.352083 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.952 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -418.008766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.008766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.008766 (E_RNA) where: Base-Base interactions energy: -256.292 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.355 local terms energy: -161.362549 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -29.794 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -243.603706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.603706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.603706 (E_RNA) where: Base-Base interactions energy: -131.090 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.907 local terms energy: -111.607692 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -11.652 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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -169.337291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.337291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.337291 (E_RNA) where: Base-Base interactions energy: -77.470 where: short stacking energy: -55.816 Base-Backbone interact. energy: -2.791 local terms energy: -89.076141 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -6.710 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -149.385639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.385639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.385639 (E_RNA) where: Base-Base interactions energy: -41.262 where: short stacking energy: -30.710 Base-Backbone interact. energy: 0.662 local terms energy: -108.784825 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -0.380 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: 216 Temperature: 0.900000 Total energy: -556.572309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572309 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.230 local terms energy: -179.220877 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -546.723204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723204 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.567 local terms energy: -169.249617 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.037 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -535.482644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482644 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.233 local terms energy: -170.585444 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -53.095 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -528.172666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.172666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172666 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.204 local terms energy: -170.347578 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.394 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -467.188981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.188981 (E_RNA) where: Base-Base interactions energy: -308.249 where: short stacking energy: -149.441 Base-Backbone interact. energy: 0.679 local terms energy: -159.619724 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.712 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -364.730502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.730502 (E_RNA) where: Base-Base interactions energy: -237.716 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.543 local terms energy: -126.471324 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -24.884 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -377.381686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381686 (E_RNA) where: Base-Base interactions energy: -247.446 where: short stacking energy: -128.259 Base-Backbone interact. energy: 0.192 local terms energy: -130.127377 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -30.548 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -262.710367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.710367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.710367 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.431 local terms energy: -107.865742 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -10.453 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -172.195668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.195668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.195668 (E_RNA) where: Base-Base interactions energy: -75.226 where: short stacking energy: -50.168 Base-Backbone interact. energy: -1.815 local terms energy: -95.154823 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -9.443 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -154.615664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.615664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.615664 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.648 local terms energy: -92.846427 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: 1.098 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -559.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412317 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -171.365 Base-Backbone interact. energy: 0.429 local terms energy: -172.567627 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -52.772 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -541.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.024980 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.174 local terms energy: -173.054445 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.030 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -539.428968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428968 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.453 local terms energy: -178.913433 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -56.745 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: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -523.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.982333 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.020 local terms energy: -165.959029 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -428.262539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.262539 (E_RNA) where: Base-Base interactions energy: -275.495 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.500 local terms energy: -152.267699 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -32.535 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -416.628821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.628821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.628821 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -124.323 Base-Backbone interact. energy: 0.417 local terms energy: -144.481756 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -33.606 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -338.784184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.784184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784184 (E_RNA) where: Base-Base interactions energy: -228.532 where: short stacking energy: -96.800 Base-Backbone interact. energy: -1.138 local terms energy: -109.114325 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -15.197 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -236.850171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.850171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.850171 (E_RNA) where: Base-Base interactions energy: -136.922 where: short stacking energy: -74.108 Base-Backbone interact. energy: 0.707 local terms energy: -100.635100 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.711 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -168.860384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.860384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.860384 (E_RNA) where: Base-Base interactions energy: -70.406 where: short stacking energy: -58.816 Base-Backbone interact. energy: 0.226 local terms energy: -98.680791 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -7.560 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -167.443770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.443770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.443770 (E_RNA) where: Base-Base interactions energy: -71.740 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.559 local terms energy: -95.144364 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.378 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -562.751863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751863 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.846 local terms energy: -190.975016 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -547.732863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732863 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -161.927 Base-Backbone interact. energy: 0.241 local terms energy: -163.576415 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -52.164 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -533.481338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481338 (E_RNA) where: Base-Base interactions energy: -360.038 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.523 local terms energy: -172.920177 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.762 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -527.117371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117371 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.062 local terms energy: -167.265548 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -50.654 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -429.928622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.928622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.928622 (E_RNA) where: Base-Base interactions energy: -272.165 where: short stacking energy: -143.112 Base-Backbone interact. energy: -1.386 local terms energy: -156.377588 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -391.780592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.780592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.780592 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.511 local terms energy: -138.251136 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -36.798 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -352.005692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.005692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.005692 (E_RNA) where: Base-Base interactions energy: -214.667 where: short stacking energy: -99.181 Base-Backbone interact. energy: 0.670 local terms energy: -138.009004 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -26.975 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -268.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.218936 (E_RNA) where: Base-Base interactions energy: -146.322 where: short stacking energy: -79.942 Base-Backbone interact. energy: 1.438 local terms energy: -123.334175 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -17.703 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -161.255503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.255503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.255503 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.312 local terms energy: -110.270081 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -1.057 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -144.133524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.133524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.133524 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -49.620 Base-Backbone interact. energy: 0.431 local terms energy: -90.654125 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: 1.911 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: 219 Temperature: 0.900000 Total energy: -565.487693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487693 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -183.125 Base-Backbone interact. energy: -0.253 local terms energy: -188.670788 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -538.082948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082948 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.032 local terms energy: -175.321999 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -536.097350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097350 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.740 local terms energy: -164.718188 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.297 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -508.357784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.357784 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.462 local terms energy: -166.279169 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.276 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -426.323454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.323454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.323454 (E_RNA) where: Base-Base interactions energy: -277.648 where: short stacking energy: -136.931 Base-Backbone interact. energy: -1.226 local terms energy: -147.449423 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -35.526 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -368.989268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.989268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.989268 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.324 local terms energy: -131.406219 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -27.575 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -385.380217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.380217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.380217 (E_RNA) where: Base-Base interactions energy: -254.641 where: short stacking energy: -108.240 Base-Backbone interact. energy: 1.346 local terms energy: -132.085215 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.057 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -224.901796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.901796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.901796 (E_RNA) where: Base-Base interactions energy: -128.080 where: short stacking energy: -69.101 Base-Backbone interact. energy: 1.614 local terms energy: -98.435669 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -8.885 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -152.215093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.215093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.215093 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.113 local terms energy: -95.190698 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -3.504 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -159.102631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.102631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.102631 (E_RNA) where: Base-Base interactions energy: -60.489 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.872 local terms energy: -97.741477 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -10.271 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -566.029671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029671 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -186.470 Base-Backbone interact. energy: 0.028 local terms energy: -185.551774 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -27.123 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -555.560828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560828 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.099 local terms energy: -179.552313 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -539.703913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.703913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703913 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.523 local terms energy: -174.960437 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -54.259 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -526.864451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.864451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.864451 (E_RNA) where: Base-Base interactions energy: -349.485 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.791 local terms energy: -176.588254 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.968 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -420.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.511633 (E_RNA) where: Base-Base interactions energy: -288.118 where: short stacking energy: -128.943 Base-Backbone interact. energy: 1.231 local terms energy: -133.624511 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -28.910 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -384.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.096943 (E_RNA) where: Base-Base interactions energy: -247.772 where: short stacking energy: -127.449 Base-Backbone interact. energy: 0.850 local terms energy: -137.174028 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -31.775 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -401.292332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.292332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.292332 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.490 local terms energy: -141.616944 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.364 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -257.128256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.128256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.128256 (E_RNA) where: Base-Base interactions energy: -132.887 where: short stacking energy: -87.815 Base-Backbone interact. energy: 0.665 local terms energy: -124.905491 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -21.679 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -178.006715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.006715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.006715 (E_RNA) where: Base-Base interactions energy: -83.681 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.742 local terms energy: -93.582827 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -4.584 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -142.215922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.215922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.215922 (E_RNA) where: Base-Base interactions energy: -47.129 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.840 local terms energy: -94.247430 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: 6.110 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -563.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843060 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.161 local terms energy: -182.481857 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -54.919 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -542.702116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702116 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.010 local terms energy: -178.270665 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -51.106 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -534.555759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555759 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.083 local terms energy: -169.118394 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.883 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -522.623200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.623200 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -160.215 Base-Backbone interact. energy: -1.292 local terms energy: -162.137782 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.495 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -387.116709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.116709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.116709 (E_RNA) where: Base-Base interactions energy: -227.777 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.128 local terms energy: -159.211350 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -44.603 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -435.490474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.490474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.490474 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.520 local terms energy: -139.709949 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -37.226 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -358.076243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.076243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076243 (E_RNA) where: Base-Base interactions energy: -222.308 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.279 local terms energy: -135.488693 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -272.479119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.479119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.479119 (E_RNA) where: Base-Base interactions energy: -157.072 where: short stacking energy: -74.529 Base-Backbone interact. energy: -0.642 local terms energy: -114.764642 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.340 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -149.348503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.348503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.348503 (E_RNA) where: Base-Base interactions energy: -50.774 where: short stacking energy: -50.713 Base-Backbone interact. energy: 2.041 local terms energy: -100.615904 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: 4.924 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -143.493897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.493897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.493897 (E_RNA) where: Base-Base interactions energy: -51.134 where: short stacking energy: -44.484 Base-Backbone interact. energy: -0.362 local terms energy: -91.998163 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -1.524 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -552.902027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902027 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.118 local terms energy: -183.651354 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -54.973 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -554.296244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.296244 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -182.020 Base-Backbone interact. energy: -0.063 local terms energy: -182.413332 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -541.805519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.805519 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.943 local terms energy: -172.380479 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -52.146 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -532.419896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419896 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.570 local terms energy: -169.117871 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.510 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -443.796567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.796567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796567 (E_RNA) where: Base-Base interactions energy: -298.890 where: short stacking energy: -135.939 Base-Backbone interact. energy: 0.566 local terms energy: -145.471631 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.886 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -420.624469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.624469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.624469 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.214 local terms energy: -151.574569 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -43.586 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -350.171241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.171241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.171241 (E_RNA) where: Base-Base interactions energy: -231.314 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.867 local terms energy: -117.990215 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -23.428 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -285.848551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.848551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.848551 (E_RNA) where: Base-Base interactions energy: -172.364 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.435 local terms energy: -113.049109 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -18.830 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -149.856489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.856489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.856489 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -44.995 Base-Backbone interact. energy: -0.214 local terms energy: -100.755489 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -18.357 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: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -152.187692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.187692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.187692 (E_RNA) where: Base-Base interactions energy: -55.165 where: short stacking energy: -43.823 Base-Backbone interact. energy: -0.619 local terms energy: -96.403390 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 5.821 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -561.746028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746028 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -178.802 Base-Backbone interact. energy: -0.215 local terms energy: -171.190991 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -52.248 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -551.598884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598884 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.047 local terms energy: -180.162735 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -21.053 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -536.281266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281266 (E_RNA) where: Base-Base interactions energy: -378.875 where: short stacking energy: -157.763 Base-Backbone interact. energy: 1.711 local terms energy: -159.117028 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.653 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -517.622312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.622312 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.088 local terms energy: -160.788065 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.828 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -456.944953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.944953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.944953 (E_RNA) where: Base-Base interactions energy: -293.471 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.645 local terms energy: -162.828912 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -37.389 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -443.732983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.732983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.732983 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -139.769 Base-Backbone interact. energy: 0.662 local terms energy: -155.937697 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -38.026 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -316.003241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.003241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.003241 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -98.263 Base-Backbone interact. energy: -1.267 local terms energy: -116.777390 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -24.582 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -297.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.890054 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -90.617 Base-Backbone interact. energy: -1.200 local terms energy: -114.353023 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -15.522 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -160.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.587657 (E_RNA) where: Base-Base interactions energy: -67.623 where: short stacking energy: -62.613 Base-Backbone interact. energy: 0.742 local terms energy: -93.706836 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -5.767 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -137.102291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.102291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.102291 (E_RNA) where: Base-Base interactions energy: -34.983 where: short stacking energy: -33.224 Base-Backbone interact. energy: -0.932 local terms energy: -101.187502 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -3.694 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: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -569.644354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.644354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644354 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -185.656 Base-Backbone interact. energy: -0.126 local terms energy: -184.227706 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -557.220110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220110 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.071 local terms energy: -175.061667 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.800 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -523.475148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.475148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.475148 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.138 local terms energy: -169.942286 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -512.297552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.297552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.297552 (E_RNA) where: Base-Base interactions energy: -351.023 where: short stacking energy: -142.246 Base-Backbone interact. energy: 0.059 local terms energy: -161.332765 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.696 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -496.882265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.882265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882265 (E_RNA) where: Base-Base interactions energy: -338.879 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.804 local terms energy: -157.198480 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -51.020 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: 224 Temperature: 1.150000 Total energy: -426.225297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.225297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.225297 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -119.585 Base-Backbone interact. energy: 0.032 local terms energy: -155.591367 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -18.843 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -311.811579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.811579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.811579 (E_RNA) where: Base-Base interactions energy: -184.882 where: short stacking energy: -98.110 Base-Backbone interact. energy: -0.626 local terms energy: -126.304445 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -26.690 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -280.800449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.800449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.800449 (E_RNA) where: Base-Base interactions energy: -169.116 where: short stacking energy: -84.783 Base-Backbone interact. energy: 2.031 local terms energy: -113.716039 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -19.212 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -162.615541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.615541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.615541 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.384 local terms energy: -109.186526 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -6.040 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -151.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.231332 (E_RNA) where: Base-Base interactions energy: -50.104 where: short stacking energy: -45.311 Base-Backbone interact. energy: 0.006 local terms energy: -101.133210 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: 0.668 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: 225 Temperature: 0.900000 Total energy: -561.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677170 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.166 local terms energy: -187.678683 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -56.333 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -546.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.082142 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.939 local terms energy: -173.929461 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.890 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -520.882403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882403 (E_RNA) where: Base-Base interactions energy: -352.238 where: short stacking energy: -157.568 Base-Backbone interact. energy: 0.161 local terms energy: -168.805431 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -51.563 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -528.287300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287300 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.234 local terms energy: -172.757785 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -49.392 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -514.493432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.493432 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.035 local terms energy: -177.388841 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.321 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -464.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.255784 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.467 local terms energy: -155.946803 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -44.935 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -304.585118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.585118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585118 (E_RNA) where: Base-Base interactions energy: -177.826 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.627 local terms energy: -126.131729 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -23.314 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -291.473188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.473188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.473188 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -89.285 Base-Backbone interact. energy: 0.022 local terms energy: -111.064389 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -13.391 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -153.057459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.057459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.057459 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.516 local terms energy: -100.479156 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -2.279 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -151.074052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.074052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.074052 (E_RNA) where: Base-Base interactions energy: -54.782 where: short stacking energy: -47.031 Base-Backbone interact. energy: -1.292 local terms energy: -95.000802 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -0.963 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -567.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529724 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -170.642 Base-Backbone interact. energy: 0.896 local terms energy: -177.749582 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -52.622 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -559.109746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109746 (E_RNA) where: Base-Base interactions energy: -373.336 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.287 local terms energy: -185.486666 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.735 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -551.696947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696947 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.246 local terms energy: -181.544515 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -58.159 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -516.456214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.456214 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.440 local terms energy: -158.593851 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.086 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -529.770393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770393 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.875 local terms energy: -174.139248 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -49.698 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: 226 Temperature: 1.150000 Total energy: -419.233700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.233700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.233700 (E_RNA) where: Base-Base interactions energy: -284.603 where: short stacking energy: -136.014 Base-Backbone interact. energy: 0.791 local terms energy: -135.422261 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -36.947 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -320.909297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909297 (E_RNA) where: Base-Base interactions energy: -182.443 where: short stacking energy: -95.765 Base-Backbone interact. energy: -0.353 local terms energy: -138.113879 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.132 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -282.855465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.855465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855465 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -91.425 Base-Backbone interact. energy: 0.042 local terms energy: -118.244663 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -17.356 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -146.653178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.653178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.653178 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.409 local terms energy: -106.130729 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: 0.749 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -160.004521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.004521 (E_RNA) where: Base-Base interactions energy: -60.995 where: short stacking energy: -53.145 Base-Backbone interact. energy: -1.374 local terms energy: -97.635449 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -0.463 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -567.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680712 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -175.531 Base-Backbone interact. energy: -1.114 local terms energy: -187.438388 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -57.445 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -550.528293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528293 (E_RNA) where: Base-Base interactions energy: -372.381 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.015 local terms energy: -178.132289 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -54.503 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -526.121657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.121657 (E_RNA) where: Base-Base interactions energy: -357.114 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.173 local terms energy: -168.834714 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -19.688 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: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -524.470414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470414 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.678 local terms energy: -162.593012 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.818 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -515.915226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.915226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915226 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.105 local terms energy: -167.600244 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -54.359 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -452.220427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.220427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.220427 (E_RNA) where: Base-Base interactions energy: -295.586 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.854 local terms energy: -155.780446 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -35.617 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: 227 Temperature: 1.200000 Total energy: -283.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.573591 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.277 local terms energy: -126.297267 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -16.331 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -171.798963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.798963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.798963 (E_RNA) where: Base-Base interactions energy: -63.795 where: short stacking energy: -46.322 Base-Backbone interact. energy: 0.139 local terms energy: -108.142816 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -5.326 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -168.800727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.800727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.800727 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.591 local terms energy: -98.889771 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -7.075 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -155.710942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.710942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.710942 (E_RNA) where: Base-Base interactions energy: -58.349 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.785 local terms energy: -96.577121 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -5.229 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -559.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253713 (E_RNA) where: Base-Base interactions energy: -376.118 where: short stacking energy: -164.510 Base-Backbone interact. energy: -1.112 local terms energy: -182.024245 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -50.567 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -555.406245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406245 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -180.051 Base-Backbone interact. energy: 1.481 local terms energy: -188.087806 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -534.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901928 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -161.182 Base-Backbone interact. energy: 0.575 local terms energy: -176.591610 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -52.982 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -520.829419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.829419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829419 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.100 local terms energy: -152.553652 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -44.930 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -495.493433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493433 (E_RNA) where: Base-Base interactions energy: -336.795 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.397 local terms energy: -158.301399 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -47.714 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: 228 Temperature: 1.150000 Total energy: -450.604638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.604638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.604638 (E_RNA) where: Base-Base interactions energy: -301.889 where: short stacking energy: -132.216 Base-Backbone interact. energy: -1.411 local terms energy: -147.304659 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -32.759 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -301.187836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187836 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.731 local terms energy: -131.277962 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -26.227 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -188.392343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.392343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.392343 (E_RNA) where: Base-Base interactions energy: -81.357 where: short stacking energy: -59.599 Base-Backbone interact. energy: 2.281 local terms energy: -109.316424 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -10.946 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -160.458294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.458294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.458294 (E_RNA) where: Base-Base interactions energy: -73.994 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.278 local terms energy: -86.185962 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -10.365 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -161.894841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.894841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.894841 (E_RNA) where: Base-Base interactions energy: -60.453 where: short stacking energy: -60.206 Base-Backbone interact. energy: -0.998 local terms energy: -100.443982 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -7.966 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -551.412017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.412017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.412017 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.269 local terms energy: -170.063330 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -55.813 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -564.126625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126625 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -160.777 Base-Backbone interact. energy: 0.620 local terms energy: -182.176726 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -52.805 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -536.075405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.075405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075405 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.075 local terms energy: -170.988463 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -16.964 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -518.072833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.072833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072833 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.016 local terms energy: -165.793969 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -53.514 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -504.793486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.793486 (E_RNA) where: Base-Base interactions energy: -352.979 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.853 local terms energy: -150.961477 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.535 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -455.338137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.338137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.338137 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.825 local terms energy: -149.179739 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.475 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -292.859156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.859156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.859156 (E_RNA) where: Base-Base interactions energy: -162.638 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.834 local terms energy: -129.387271 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -27.624 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: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -173.576219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.576219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.576219 (E_RNA) where: Base-Base interactions energy: -80.713 where: short stacking energy: -58.408 Base-Backbone interact. energy: -1.333 local terms energy: -91.530527 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -20.316 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -163.131122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.131122 (E_RNA) where: Base-Base interactions energy: -66.768 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.344 local terms energy: -96.018889 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -152.760336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760336 (E_RNA) where: Base-Base interactions energy: -58.264 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.600 local terms energy: -93.896032 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 4.318 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -568.688948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688948 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.788 local terms energy: -178.503249 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.395 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -541.218781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.218781 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.040 local terms energy: -173.901886 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -21.503 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -538.684086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684086 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -156.435 Base-Backbone interact. energy: 2.369 local terms energy: -185.217656 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -53.818 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -536.458962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458962 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.011 local terms energy: -180.535736 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -56.022 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -480.944174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.944174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944174 (E_RNA) where: Base-Base interactions energy: -302.785 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.844 local terms energy: -177.315200 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -44.683 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -477.562411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.562411 (E_RNA) where: Base-Base interactions energy: -313.568 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.054 local terms energy: -163.940355 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -43.709 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -279.117489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117489 (E_RNA) where: Base-Base interactions energy: -163.822 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.402 local terms energy: -114.893508 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -16.875 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -197.127001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.127001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.127001 (E_RNA) where: Base-Base interactions energy: -98.131 where: short stacking energy: -60.947 Base-Backbone interact. energy: -1.300 local terms energy: -97.695343 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.266 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -165.773213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.773213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.773213 (E_RNA) where: Base-Base interactions energy: -62.747 where: short stacking energy: -27.846 Base-Backbone interact. energy: -0.658 local terms energy: -102.368502 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: 6.886 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -178.078022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.078022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.078022 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.296 local terms energy: -110.760499 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -3.664 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: 231 Temperature: 0.900000 Total energy: -573.447553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447553 (E_RNA) where: Base-Base interactions energy: -384.385 where: short stacking energy: -182.639 Base-Backbone interact. energy: -0.845 local terms energy: -188.217152 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -57.340 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -543.755399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755399 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.053 local terms energy: -175.292643 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -54.138 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -527.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974638 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.805 local terms energy: -167.828958 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.826 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -461.192912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.192912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.192912 (E_RNA) where: Base-Base interactions energy: -304.223 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.088 local terms energy: -156.882106 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -37.187 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -513.427665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427665 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.723 local terms energy: -156.435734 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -54.406 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -468.113474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.113474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.113474 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -147.105 Base-Backbone interact. energy: 1.087 local terms energy: -147.625466 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -43.984 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -280.648390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.648390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.648390 (E_RNA) where: Base-Base interactions energy: -165.071 where: short stacking energy: -81.506 Base-Backbone interact. energy: 0.182 local terms energy: -115.759867 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -16.780 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -196.497769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.497769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.497769 (E_RNA) where: Base-Base interactions energy: -83.540 where: short stacking energy: -63.700 Base-Backbone interact. energy: -1.195 local terms energy: -111.763141 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -5.793 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -173.974591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.974591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.974591 (E_RNA) where: Base-Base interactions energy: -80.281 where: short stacking energy: -58.591 Base-Backbone interact. energy: 1.504 local terms energy: -95.197743 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -2.697 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -152.329232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.329232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.329232 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -56.454 Base-Backbone interact. energy: 0.796 local terms energy: -88.947287 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -0.962 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -563.365085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365085 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.368 local terms energy: -185.537085 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -57.067 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -558.123029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123029 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.739 local terms energy: -168.966591 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -52.134 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: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -514.686662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.686662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.686662 (E_RNA) where: Base-Base interactions energy: -346.893 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.160 local terms energy: -167.633507 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -44.535 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -466.984356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.984356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.984356 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.371 local terms energy: -161.887337 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -45.410 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -468.981682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.981682 (E_RNA) where: Base-Base interactions energy: -318.306 where: short stacking energy: -141.824 Base-Backbone interact. energy: 2.724 local terms energy: -153.399051 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -41.677 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -479.242666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.242666 (E_RNA) where: Base-Base interactions energy: -325.416 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.735 local terms energy: -153.092197 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -46.806 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -298.726003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.726003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.726003 (E_RNA) where: Base-Base interactions energy: -177.272 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.431 local terms energy: -121.022866 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -25.470 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -194.271813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.271813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.271813 (E_RNA) where: Base-Base interactions energy: -93.305 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.005 local terms energy: -100.961708 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -16.178 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -156.005643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.005643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.005643 (E_RNA) where: Base-Base interactions energy: -56.649 where: short stacking energy: -47.910 Base-Backbone interact. energy: -0.548 local terms energy: -98.809017 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 0.474 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -163.385740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.385740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.385740 (E_RNA) where: Base-Base interactions energy: -64.735 where: short stacking energy: -38.222 Base-Backbone interact. energy: 0.801 local terms energy: -99.450927 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: 3.572 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -559.400926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.400926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400926 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.148 local terms energy: -185.316153 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -51.331 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -549.332871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.332871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332871 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.466 local terms energy: -169.462207 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.120 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -534.245010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.245010 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.149 local terms energy: -165.548710 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.889 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -478.438017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.438017 (E_RNA) where: Base-Base interactions energy: -325.703 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.838 local terms energy: -151.896889 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -45.394 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -475.492707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.492707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.492707 (E_RNA) where: Base-Base interactions energy: -320.741 where: short stacking energy: -134.127 Base-Backbone interact. energy: 0.678 local terms energy: -155.429785 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -43.057 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: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -478.653292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.653292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.653292 (E_RNA) where: Base-Base interactions energy: -321.192 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.440 local terms energy: -157.021843 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.942 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -302.205706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.205706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.205706 (E_RNA) where: Base-Base interactions energy: -178.104 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.214 local terms energy: -123.887072 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -26.058 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -189.632301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.632301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.632301 (E_RNA) where: Base-Base interactions energy: -79.475 where: short stacking energy: -67.509 Base-Backbone interact. energy: 3.818 local terms energy: -113.974522 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -10.000 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -158.002832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.002832 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -70.480 Base-Backbone interact. energy: -1.766 local terms energy: -85.382144 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -2.168 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -143.575478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.575478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575478 (E_RNA) where: Base-Base interactions energy: -46.128 where: short stacking energy: -38.614 Base-Backbone interact. energy: -0.351 local terms energy: -97.097357 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: 0.792 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: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -562.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275186 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -182.264 Base-Backbone interact. energy: -0.970 local terms energy: -178.683537 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -56.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -560.608470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608470 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -183.450 Base-Backbone interact. energy: -1.343 local terms energy: -174.471393 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -55.986 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -531.261838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.261838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261838 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -161.356 Base-Backbone interact. energy: -1.625 local terms energy: -171.846703 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.080 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -461.168884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.168884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.168884 (E_RNA) where: Base-Base interactions energy: -299.240 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.957 local terms energy: -160.971539 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -41.994 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -511.072203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072203 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.749 local terms energy: -178.175789 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -53.654 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -446.867990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.867990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.867990 (E_RNA) where: Base-Base interactions energy: -300.546 where: short stacking energy: -137.615 Base-Backbone interact. energy: -1.304 local terms energy: -145.018451 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -43.603 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -295.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.389964 (E_RNA) where: Base-Base interactions energy: -178.963 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.214 local terms energy: -116.213535 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -21.321 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -215.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.626324 (E_RNA) where: Base-Base interactions energy: -106.140 where: short stacking energy: -58.586 Base-Backbone interact. energy: 0.507 local terms energy: -109.992612 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -10.779 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -163.781698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.781698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.781698 (E_RNA) where: Base-Base interactions energy: -59.187 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.361 local terms energy: -104.233691 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -6.920 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -144.639456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.639456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.639456 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -53.346 Base-Backbone interact. energy: -0.378 local terms energy: -90.666493 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: 1.501 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -554.807712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.807712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807712 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.487 local terms energy: -176.916012 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -53.151 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -543.965359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965359 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.221 local terms energy: -181.981049 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -53.430 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -533.279165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.279165 (E_RNA) where: Base-Base interactions energy: -352.674 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.977 local terms energy: -179.627715 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.296 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -516.847342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847342 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -156.452 Base-Backbone interact. energy: 0.096 local terms energy: -162.173115 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.494 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -449.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.575298 (E_RNA) where: Base-Base interactions energy: -295.056 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.455 local terms energy: -154.063954 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -42.541 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -443.639589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.639589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.639589 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.705 local terms energy: -149.057590 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.336 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -289.008304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008304 (E_RNA) where: Base-Base interactions energy: -166.399 where: short stacking energy: -88.148 Base-Backbone interact. energy: 0.699 local terms energy: -123.308698 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -214.376012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.376012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.376012 (E_RNA) where: Base-Base interactions energy: -98.832 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.178 local terms energy: -115.366319 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -159.599560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.599560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.599560 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -35.493 Base-Backbone interact. energy: 2.614 local terms energy: -119.648513 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: 0.166 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -148.193281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.193281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.193281 (E_RNA) where: Base-Base interactions energy: -58.295 where: short stacking energy: -49.925 Base-Backbone interact. energy: -1.048 local terms energy: -88.850547 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 5.457 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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -542.589732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589732 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -167.058 Base-Backbone interact. energy: -1.533 local terms energy: -173.138277 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.989 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -559.488700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488700 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.407 local terms energy: -178.486268 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -54.665 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: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -532.532250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.532250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.532250 (E_RNA) where: Base-Base interactions energy: -366.943 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.016 local terms energy: -165.572875 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -55.857 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -526.226300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226300 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.969 local terms energy: -164.540114 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -54.081 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -456.896354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.896354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.896354 (E_RNA) where: Base-Base interactions energy: -308.507 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.096 local terms energy: -148.293367 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -40.256 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -440.826203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.826203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826203 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.939 local terms energy: -153.622982 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -36.669 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -314.807360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.807360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.807360 (E_RNA) where: Base-Base interactions energy: -209.469 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.701 local terms energy: -104.637019 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -13.749 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -173.781327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.781327 (E_RNA) where: Base-Base interactions energy: -72.113 where: short stacking energy: -59.474 Base-Backbone interact. energy: -1.082 local terms energy: -100.586174 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -4.935 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -155.624810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.624810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.624810 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -43.073 Base-Backbone interact. energy: 1.910 local terms energy: -102.819833 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.373 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -155.579957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.579957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.579957 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.423 local terms energy: -90.921915 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -1.912 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -566.145076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145076 (E_RNA) where: Base-Base interactions energy: -384.366 where: short stacking energy: -177.501 Base-Backbone interact. energy: -0.022 local terms energy: -181.756441 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -57.118 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -561.269602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269602 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.184 local terms energy: -174.070909 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -19.579 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: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -530.276162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.276162 (E_RNA) where: Base-Base interactions energy: -349.748 where: short stacking energy: -181.283 Base-Backbone interact. energy: -0.429 local terms energy: -180.098298 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -53.882 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -512.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538564 (E_RNA) where: Base-Base interactions energy: -343.696 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.579 local terms energy: -168.264129 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.953 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -486.107960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.107960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.107960 (E_RNA) where: Base-Base interactions energy: -326.564 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.532 local terms energy: -159.012325 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.070 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -446.015143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.015143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.015143 (E_RNA) where: Base-Base interactions energy: -286.433 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.425 local terms energy: -159.157012 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -33.816 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -353.470180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.470180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.470180 (E_RNA) where: Base-Base interactions energy: -227.078 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.508 local terms energy: -125.884316 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -31.624 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -182.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.676208 (E_RNA) where: Base-Base interactions energy: -71.186 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.313 local terms energy: -111.177609 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.252 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -192.335257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.335257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.335257 (E_RNA) where: Base-Base interactions energy: -99.031 where: short stacking energy: -62.592 Base-Backbone interact. energy: 0.192 local terms energy: -93.496276 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -3.725 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -150.534361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.534361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.534361 (E_RNA) where: Base-Base interactions energy: -69.883 where: short stacking energy: -52.724 Base-Backbone interact. energy: -1.767 local terms energy: -78.884374 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -0.313 tors. eta vs tors. theta energy: -0.273 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -572.354861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.354861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354861 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -175.553 Base-Backbone interact. energy: 0.657 local terms energy: -182.311341 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -551.723523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723523 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -185.112 Base-Backbone interact. energy: 1.099 local terms energy: -182.471922 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -59.003 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -543.248624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.248624 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.898 local terms energy: -177.555200 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -57.922 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -510.048415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048415 (E_RNA) where: Base-Base interactions energy: -351.866 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.609 local terms energy: -157.573812 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.201 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -461.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.401183 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.544 local terms energy: -155.176023 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -32.060 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -443.481602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.481602 (E_RNA) where: Base-Base interactions energy: -290.467 where: short stacking energy: -135.382 Base-Backbone interact. energy: -0.299 local terms energy: -152.715451 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -40.651 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -355.345430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345430 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -117.099 Base-Backbone interact. energy: 0.083 local terms energy: -127.475778 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.131 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -177.244226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.244226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.244226 (E_RNA) where: Base-Base interactions energy: -87.056 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.266 local terms energy: -89.921742 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -0.114 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -213.027393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.027393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.027393 (E_RNA) where: Base-Base interactions energy: -105.910 where: short stacking energy: -67.700 Base-Backbone interact. energy: 0.378 local terms energy: -107.495047 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -1.324 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -159.650561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.650561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.650561 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -54.099 Base-Backbone interact. energy: 2.245 local terms energy: -105.770560 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -8.615 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -565.983061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983061 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -177.010 Base-Backbone interact. energy: -0.069 local terms energy: -184.619921 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -57.453 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -531.551230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.551230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551230 (E_RNA) where: Base-Base interactions energy: -357.266 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.223 local terms energy: -174.062814 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -542.436456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.436456 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.382 local terms energy: -172.602120 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -53.797 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -515.292738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.292738 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.510 local terms energy: -162.925671 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -457.084022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.084022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.084022 (E_RNA) where: Base-Base interactions energy: -305.312 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.220 local terms energy: -151.551819 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -37.804 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -366.324101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.324101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.324101 (E_RNA) where: Base-Base interactions energy: -234.693 where: short stacking energy: -113.678 Base-Backbone interact. energy: -1.124 local terms energy: -130.506840 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -26.149 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -434.367522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.367522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.367522 (E_RNA) where: Base-Base interactions energy: -291.304 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.862 local terms energy: -142.201153 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -188.131910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.131910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.131910 (E_RNA) where: Base-Base interactions energy: -92.910 where: short stacking energy: -60.163 Base-Backbone interact. energy: -0.638 local terms energy: -94.583609 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -2.214 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -169.249723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.249723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.249723 (E_RNA) where: Base-Base interactions energy: -71.564 where: short stacking energy: -49.637 Base-Backbone interact. energy: 2.041 local terms energy: -99.726535 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -6.070 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -147.205666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.205666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.205666 (E_RNA) where: Base-Base interactions energy: -57.593 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.668 local terms energy: -88.943913 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: 0.654 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -562.545977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545977 (E_RNA) where: Base-Base interactions energy: -376.561 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.243 local terms energy: -185.741989 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -551.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730958 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.111 local terms energy: -181.900545 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -530.231705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.231705 (E_RNA) where: Base-Base interactions energy: -360.650 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.058 local terms energy: -169.523453 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.716 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -522.624378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624378 (E_RNA) where: Base-Base interactions energy: -357.984 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.184 local terms energy: -164.456637 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.170 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -467.156890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.156890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.156890 (E_RNA) where: Base-Base interactions energy: -299.998 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.830 local terms energy: -166.329142 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -37.745 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -402.940803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.940803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.940803 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -126.416 Base-Backbone interact. energy: 2.976 local terms energy: -147.510198 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -33.764 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -425.693228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.693228 (E_RNA) where: Base-Base interactions energy: -286.798 where: short stacking energy: -139.947 Base-Backbone interact. energy: -1.031 local terms energy: -137.864182 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.344 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -175.639079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.639079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.639079 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.664 local terms energy: -108.032534 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -5.980 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -171.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.273276 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -44.441 Base-Backbone interact. energy: 0.360 local terms energy: -118.878201 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -4.049 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -196.197316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.197316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.197316 (E_RNA) where: Base-Base interactions energy: -94.212 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.434 local terms energy: -101.550587 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -14.640 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -565.279012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279012 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.348 local terms energy: -181.970755 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -57.418 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -553.835443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835443 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -184.205 Base-Backbone interact. energy: -0.679 local terms energy: -170.824904 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -524.354055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.354055 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -161.428 Base-Backbone interact. energy: 0.359 local terms energy: -169.812965 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.956 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -514.455935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.455935 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -156.821 Base-Backbone interact. energy: 0.475 local terms energy: -158.178996 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -46.474 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -435.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725036 (E_RNA) where: Base-Base interactions energy: -298.037 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.203 local terms energy: -137.485368 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -27.851 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -449.397511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.397511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.397511 (E_RNA) where: Base-Base interactions energy: -290.806 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.514 local terms energy: -158.078207 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.194 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -408.747545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.747545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.747545 (E_RNA) where: Base-Base interactions energy: -249.309 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.318 local terms energy: -159.120746 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -39.273 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -187.541316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.541316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.541316 (E_RNA) where: Base-Base interactions energy: -74.067 where: short stacking energy: -74.267 Base-Backbone interact. energy: 1.197 local terms energy: -114.671176 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -16.231 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -184.771484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.771484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.771484 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -60.204 Base-Backbone interact. energy: -1.284 local terms energy: -113.009687 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -9.064 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -140.374604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.374604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.374604 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.808 local terms energy: -85.649426 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: 1.340 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -567.513510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513510 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.067 local terms energy: -187.394400 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -54.023 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -568.894434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894434 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -183.629 Base-Backbone interact. energy: -0.018 local terms energy: -184.990010 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -55.811 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -536.010992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.010992 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.270 local terms energy: -173.177711 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.722 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -504.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066910 (E_RNA) where: Base-Base interactions energy: -331.540 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.747 local terms energy: -171.779984 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.576 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -464.582804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582804 (E_RNA) where: Base-Base interactions energy: -313.065 where: short stacking energy: -142.142 Base-Backbone interact. energy: 0.488 local terms energy: -152.005784 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -38.796 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -462.014389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.014389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.014389 (E_RNA) where: Base-Base interactions energy: -312.429 where: short stacking energy: -136.047 Base-Backbone interact. energy: -1.890 local terms energy: -147.695605 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -38.962 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -361.978264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.978264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978264 (E_RNA) where: Base-Base interactions energy: -224.161 where: short stacking energy: -100.808 Base-Backbone interact. energy: 2.873 local terms energy: -140.690904 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -26.922 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -167.315659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.315659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.315659 (E_RNA) where: Base-Base interactions energy: -72.745 where: short stacking energy: -72.745 Base-Backbone interact. energy: 0.720 local terms energy: -95.290735 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -12.702 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -158.840770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.840770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.840770 (E_RNA) where: Base-Base interactions energy: -53.607 where: short stacking energy: -47.816 Base-Backbone interact. energy: 0.462 local terms energy: -105.695033 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -0.214 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -156.853817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.853817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.853817 (E_RNA) where: Base-Base interactions energy: -51.132 where: short stacking energy: -44.524 Base-Backbone interact. energy: -0.287 local terms energy: -105.434841 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -8.100 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -563.703206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703206 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.024 local terms energy: -179.786159 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -27.057 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -561.977802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.977802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977802 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -184.545 Base-Backbone interact. energy: -0.137 local terms energy: -178.110323 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -57.418 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -522.325031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325031 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.031 local terms energy: -168.757190 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -53.328 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -519.981072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981072 (E_RNA) where: Base-Base interactions energy: -346.380 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.118 local terms energy: -173.483004 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.444 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -450.888005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.888005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888005 (E_RNA) where: Base-Base interactions energy: -293.756 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.415 local terms energy: -156.716768 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.677 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -476.712930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712930 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.259 local terms energy: -158.489969 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -42.398 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -377.771538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771538 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.301 local terms energy: -129.649029 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -28.554 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -223.012980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.012980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.012980 (E_RNA) where: Base-Base interactions energy: -115.076 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.069 local terms energy: -107.867975 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -7.124 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -160.263268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.263268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.263268 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -59.067 Base-Backbone interact. energy: 0.307 local terms energy: -100.463561 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -2.155 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -145.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.627646 (E_RNA) where: Base-Base interactions energy: -59.839 where: short stacking energy: -45.620 Base-Backbone interact. energy: 1.096 local terms energy: -86.884342 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -1.475 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -556.974113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974113 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -178.860 Base-Backbone interact. energy: -0.113 local terms energy: -165.635219 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -20.301 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -543.049951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.049951 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.003 local terms energy: -167.112263 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -55.044 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -542.561737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561737 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.033 local terms energy: -182.472361 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -58.080 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -535.093036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093036 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.017 local terms energy: -168.884817 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -56.513 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -503.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.496518 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.542 local terms energy: -166.097469 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.456 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -424.057993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.057993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.057993 (E_RNA) where: Base-Base interactions energy: -291.616 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.084 local terms energy: -132.358176 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -36.581 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -377.658917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.658917 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.391 local terms energy: -150.354180 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -35.453 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -241.375165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.375165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.375165 (E_RNA) where: Base-Base interactions energy: -132.395 where: short stacking energy: -66.829 Base-Backbone interact. energy: 1.351 local terms energy: -110.331396 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -7.377 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -154.829256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.829256 (E_RNA) where: Base-Base interactions energy: -53.860 where: short stacking energy: -49.072 Base-Backbone interact. energy: -0.336 local terms energy: -100.632527 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -165.422433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.422433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.422433 (E_RNA) where: Base-Base interactions energy: -81.558 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.917 local terms energy: -82.947712 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: 0.037 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -558.179613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179613 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.534 local terms energy: -181.770787 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -567.068310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.068310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068310 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -176.050 Base-Backbone interact. energy: -0.172 local terms energy: -184.493498 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -54.786 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -528.474275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474275 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.891 local terms energy: -167.620588 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -53.584 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -530.618290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.618290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.618290 (E_RNA) where: Base-Base interactions energy: -354.307 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.788 local terms energy: -175.523486 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -53.130 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -511.165542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.165542 (E_RNA) where: Base-Base interactions energy: -345.022 where: short stacking energy: -161.984 Base-Backbone interact. energy: 1.089 local terms energy: -167.232017 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.892 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -418.463200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.463200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.463200 (E_RNA) where: Base-Base interactions energy: -276.462 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.270 local terms energy: -141.731320 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -34.175 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -371.521383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.521383 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.136 local terms energy: -141.855777 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -35.563 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -186.320881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.320881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.320881 (E_RNA) where: Base-Base interactions energy: -83.939 where: short stacking energy: -72.165 Base-Backbone interact. energy: -1.048 local terms energy: -101.333990 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -8.665 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -151.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.826381 (E_RNA) where: Base-Base interactions energy: -52.513 where: short stacking energy: -40.101 Base-Backbone interact. energy: 0.590 local terms energy: -99.903991 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: 1.539 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -149.430082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.430082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.430082 (E_RNA) where: Base-Base interactions energy: -61.529 where: short stacking energy: -51.311 Base-Backbone interact. energy: 3.806 local terms energy: -91.707120 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 0.228 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -562.432870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432870 (E_RNA) where: Base-Base interactions energy: -380.155 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.013 local terms energy: -182.265287 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -552.564314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564314 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.080 local terms energy: -185.044725 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -54.237 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -530.449531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.449531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449531 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.405 local terms energy: -165.921913 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -53.853 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -532.939847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939847 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -175.718 Base-Backbone interact. energy: 0.178 local terms energy: -180.021959 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.588 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -502.647493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647493 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.344 local terms energy: -166.675870 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.533 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -425.721447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.721447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.721447 (E_RNA) where: Base-Base interactions energy: -277.666 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.957 local terms energy: -147.098331 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -36.147 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -373.816735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.816735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816735 (E_RNA) where: Base-Base interactions energy: -234.445 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.255 local terms energy: -139.116755 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.366 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -186.738039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.738039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.738039 (E_RNA) where: Base-Base interactions energy: -68.761 where: short stacking energy: -47.675 Base-Backbone interact. energy: 0.383 local terms energy: -118.359398 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -4.934 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -155.684343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.684343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.684343 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -54.914 Base-Backbone interact. energy: 0.931 local terms energy: -90.639082 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -3.464 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -152.159960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.159960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.159960 (E_RNA) where: Base-Base interactions energy: -60.683 where: short stacking energy: -42.963 Base-Backbone interact. energy: 0.389 local terms energy: -91.865464 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: 7.005 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -562.812079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812079 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.442 local terms energy: -187.760069 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -545.217947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.217947 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.749 local terms energy: -169.573735 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -52.741 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -549.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.037508 (E_RNA) where: Base-Base interactions energy: -373.166 where: short stacking energy: -162.599 Base-Backbone interact. energy: -3.036 local terms energy: -172.834830 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -50.904 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -516.443473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.443473 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -157.738 Base-Backbone interact. energy: -1.734 local terms energy: -168.850718 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -53.661 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -498.029429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.029429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029429 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.106 local terms energy: -174.000519 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -47.133 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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -345.462549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.462549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.462549 (E_RNA) where: Base-Base interactions energy: -216.065 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.548 local terms energy: -128.849230 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -26.280 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -396.085323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.085323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.085323 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.460 local terms energy: -134.458640 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -33.415 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -203.452211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.452211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.452211 (E_RNA) where: Base-Base interactions energy: -110.715 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.698 local terms energy: -92.038483 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -4.574 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -152.098834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.098834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.098834 (E_RNA) where: Base-Base interactions energy: -50.398 where: short stacking energy: -49.319 Base-Backbone interact. energy: -0.669 local terms energy: -101.031812 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: 2.857 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -168.398627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.398627 (E_RNA) where: Base-Base interactions energy: -66.303 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.755 local terms energy: -101.339982 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -2.340 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -567.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361867 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.610 local terms energy: -185.125012 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -56.887 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -552.315477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315477 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.651 local terms energy: -179.906318 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -56.855 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -549.631802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.631802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631802 (E_RNA) where: Base-Base interactions energy: -364.710 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.245 local terms energy: -184.676643 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -55.771 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -517.692548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692548 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.753 local terms energy: -165.829499 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.128 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -483.478814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.478814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478814 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.471 local terms energy: -161.411732 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -404.280105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.280105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.280105 (E_RNA) where: Base-Base interactions energy: -252.454 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.316 local terms energy: -151.509896 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.325 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -423.733773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.733773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.733773 (E_RNA) where: Base-Base interactions energy: -275.784 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.057 local terms energy: -147.893302 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -41.539 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -191.313575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.313575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.313575 (E_RNA) where: Base-Base interactions energy: -81.608 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.357 local terms energy: -109.348530 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -4.345 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -172.980365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.980365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.980365 (E_RNA) where: Base-Base interactions energy: -69.482 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.291 local terms energy: -103.207907 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -5.120 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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -151.882986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.882986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.882986 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -45.391 Base-Backbone interact. energy: -0.625 local terms energy: -101.831093 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -574.951619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951619 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -185.552 Base-Backbone interact. energy: 0.223 local terms energy: -180.386239 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -58.727 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -538.281509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281509 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -169.839 Base-Backbone interact. energy: 1.361 local terms energy: -174.636446 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -52.273 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -531.490030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.490030 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.472 local terms energy: -164.034962 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.546 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -515.481420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.481420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.481420 (E_RNA) where: Base-Base interactions energy: -353.594 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.089 local terms energy: -161.798210 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.005 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -501.853778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.853778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.853778 (E_RNA) where: Base-Base interactions energy: -330.593 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.204 local terms energy: -171.056747 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -47.854 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -440.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.373869 (E_RNA) where: Base-Base interactions energy: -298.294 where: short stacking energy: -130.235 Base-Backbone interact. energy: -1.529 local terms energy: -140.550151 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -29.111 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -384.518552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518552 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.606 local terms energy: -144.344216 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -37.817 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -169.008462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.008462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.008462 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -48.924 Base-Backbone interact. energy: -0.491 local terms energy: -96.826236 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -1.006 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -206.509263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.509263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.509263 (E_RNA) where: Base-Base interactions energy: -106.391 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.548 local terms energy: -99.570146 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -3.913 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: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -144.695755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.695755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.695755 (E_RNA) where: Base-Base interactions energy: -56.203 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.216 local terms energy: -88.277048 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -2.684 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -557.252822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252822 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -178.643 Base-Backbone interact. energy: -0.215 local terms energy: -178.236501 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -52.895 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -563.646765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646765 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.510 local terms energy: -180.374030 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -55.908 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -550.464175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464175 (E_RNA) where: Base-Base interactions energy: -366.964 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.039 local terms energy: -183.461841 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -525.362711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.362711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.362711 (E_RNA) where: Base-Base interactions energy: -358.382 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.789 local terms energy: -166.191841 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -53.852 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -509.570241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.570241 (E_RNA) where: Base-Base interactions energy: -340.207 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.733 local terms energy: -168.630312 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -52.654 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -456.690795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690795 (E_RNA) where: Base-Base interactions energy: -302.316 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.604 local terms energy: -153.770474 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -384.069628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.069628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.069628 (E_RNA) where: Base-Base interactions energy: -237.177 where: short stacking energy: -108.382 Base-Backbone interact. energy: 0.324 local terms energy: -147.216006 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -34.242 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -194.605051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.605051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605051 (E_RNA) where: Base-Base interactions energy: -86.569 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.090 local terms energy: -107.946353 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -13.434 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -216.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.159819 (E_RNA) where: Base-Base interactions energy: -110.617 where: short stacking energy: -59.893 Base-Backbone interact. energy: -0.305 local terms energy: -105.237529 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -8.861 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -143.118753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.118753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.118753 (E_RNA) where: Base-Base interactions energy: -57.621 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.487 local terms energy: -85.011165 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: 7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -560.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121865 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.010 local terms energy: -185.058777 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -56.081 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -553.253629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.253629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.253629 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.616 local terms energy: -170.513594 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.025 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: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -534.549770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.549770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549770 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.067 local terms energy: -178.397496 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -526.072034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.072034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072034 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.741 local terms energy: -173.856319 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -52.457 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -507.996025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996025 (E_RNA) where: Base-Base interactions energy: -343.761 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.612 local terms energy: -163.622716 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.644 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -374.300526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300526 (E_RNA) where: Base-Base interactions energy: -230.722 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.377 local terms energy: -143.201339 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -30.096 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -399.971849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.971849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.971849 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -120.545 Base-Backbone interact. energy: 0.948 local terms energy: -123.931424 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -23.401 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -178.834555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.834555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.834555 (E_RNA) where: Base-Base interactions energy: -71.157 where: short stacking energy: -50.795 Base-Backbone interact. energy: -0.711 local terms energy: -106.967039 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -14.428 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -146.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.490813 (E_RNA) where: Base-Base interactions energy: -48.009 where: short stacking energy: -48.391 Base-Backbone interact. energy: -1.342 local terms energy: -97.140076 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -6.553 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -160.047965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.047965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.047965 (E_RNA) where: Base-Base interactions energy: -52.313 where: short stacking energy: -22.600 Base-Backbone interact. energy: 2.268 local terms energy: -110.002745 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: 5.685 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -559.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434088 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.148 local terms energy: -176.090799 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -53.984 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -557.764953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764953 (E_RNA) where: Base-Base interactions energy: -381.935 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.278 local terms energy: -175.552071 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -551.253707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253707 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.040 local terms energy: -179.298088 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.481 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -527.997757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.997757 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.109 local terms energy: -163.402539 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -47.278 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -498.394084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.394084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.394084 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.151 local terms energy: -158.674174 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -44.678 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -389.543032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.543032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543032 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -110.832 Base-Backbone interact. energy: 1.948 local terms energy: -127.518479 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -31.123 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -417.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.762537 (E_RNA) where: Base-Base interactions energy: -277.209 where: short stacking energy: -116.008 Base-Backbone interact. energy: -1.312 local terms energy: -139.241230 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -165.192336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.192336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.192336 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -47.428 Base-Backbone interact. energy: 0.197 local terms energy: -106.517475 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -5.139 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: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -180.695491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.695491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.695491 (E_RNA) where: Base-Base interactions energy: -88.969 where: short stacking energy: -43.810 Base-Backbone interact. energy: -0.188 local terms energy: -91.538283 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -0.039 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -143.059213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.059213 (E_RNA) where: Base-Base interactions energy: -42.640 where: short stacking energy: -25.595 Base-Backbone interact. energy: 0.031 local terms energy: -100.450325 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: 3.132 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -558.103145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103145 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -178.789 Base-Backbone interact. energy: -0.065 local terms energy: -181.736106 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -59.382 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -543.361930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361930 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.554 local terms energy: -178.150504 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -52.521 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -533.470380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.470380 (E_RNA) where: Base-Base interactions energy: -369.825 where: short stacking energy: -159.745 Base-Backbone interact. energy: -1.203 local terms energy: -162.441922 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -50.275 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -521.142091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142091 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.955 local terms energy: -163.954660 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -46.160 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -505.590980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.590980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590980 (E_RNA) where: Base-Base interactions energy: -346.539 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.454 local terms energy: -158.598385 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -39.761 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -389.951520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.951520 (E_RNA) where: Base-Base interactions energy: -259.646 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.350 local terms energy: -129.955634 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -24.790 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -391.588406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.588406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.588406 (E_RNA) where: Base-Base interactions energy: -250.886 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.442 local terms energy: -140.259988 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -31.783 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -188.198513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.198513 (E_RNA) where: Base-Base interactions energy: -69.113 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.678 local terms energy: -118.408204 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -10.810 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -161.461010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.461010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.461010 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -45.731 Base-Backbone interact. energy: 0.310 local terms energy: -105.242442 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -0.359 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -150.926623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.926623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.926623 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -39.695 Base-Backbone interact. energy: -1.009 local terms energy: -103.463185 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -22.343 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -558.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670662 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.100 local terms energy: -187.482064 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -57.029 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -557.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537064 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -180.942 Base-Backbone interact. energy: -0.446 local terms energy: -175.863805 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -55.956 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -556.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772541 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.327 local terms energy: -173.655838 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -56.489 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -502.766992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766992 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.339 local terms energy: -155.675739 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -49.642 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -508.033690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.033690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033690 (E_RNA) where: Base-Base interactions energy: -354.027 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.422 local terms energy: -153.585150 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -42.892 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -428.113326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.113326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.113326 (E_RNA) where: Base-Base interactions energy: -289.124 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.427 local terms energy: -138.562597 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.105 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -380.333014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.333014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.333014 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.575 local terms energy: -134.262752 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -32.322 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -205.726656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.726656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.726656 (E_RNA) where: Base-Base interactions energy: -95.550 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.526 local terms energy: -109.651010 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -4.933 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -165.579072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.579072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.579072 (E_RNA) where: Base-Base interactions energy: -60.864 where: short stacking energy: -54.657 Base-Backbone interact. energy: 2.448 local terms energy: -107.163564 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -3.934 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -142.315438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.315438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315438 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -47.141 Base-Backbone interact. energy: -1.455 local terms energy: -91.008225 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.186 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -564.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366791 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -178.635 Base-Backbone interact. energy: -0.437 local terms energy: -182.442386 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -556.008077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008077 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.299 local terms energy: -172.405101 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -55.772 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -550.406947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.406947 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -172.833 Base-Backbone interact. energy: 0.073 local terms energy: -180.521106 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -54.455 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -511.762273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.762273 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.191 local terms energy: -151.828193 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -45.225 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -492.204401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.204401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.204401 (E_RNA) where: Base-Base interactions energy: -341.183 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.341 local terms energy: -150.680289 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.939 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -450.235652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.235652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.235652 (E_RNA) where: Base-Base interactions energy: -300.395 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.264 local terms energy: -149.576591 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -38.871 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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -367.552494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.552494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552494 (E_RNA) where: Base-Base interactions energy: -235.203 where: short stacking energy: -103.059 Base-Backbone interact. energy: 0.353 local terms energy: -132.701863 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.166 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -185.007846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.007846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.007846 (E_RNA) where: Base-Base interactions energy: -81.246 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.274 local terms energy: -103.488626 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -2.404 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -169.914157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.914157 (E_RNA) where: Base-Base interactions energy: -64.315 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.737 local terms energy: -104.862957 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -14.434 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -153.015442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.015442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.015442 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -55.348 Base-Backbone interact. energy: -1.147 local terms energy: -87.115742 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -11.087 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -573.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749488 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -188.870 Base-Backbone interact. energy: 2.456 local terms energy: -176.529808 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -54.567 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -547.539253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539253 (E_RNA) where: Base-Base interactions energy: -362.666 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.549 local terms energy: -184.324617 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -54.631 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -530.816830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816830 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.657 local terms energy: -167.754518 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -46.170 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -525.270538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.270538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270538 (E_RNA) where: Base-Base interactions energy: -366.472 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.016 local terms energy: -158.782208 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.666 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -499.219825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219825 (E_RNA) where: Base-Base interactions energy: -346.604 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.118 local terms energy: -152.497863 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -46.453 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -414.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.270155 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.200 local terms energy: -131.852363 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -33.506 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -372.712036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.712036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.712036 (E_RNA) where: Base-Base interactions energy: -244.776 where: short stacking energy: -104.520 Base-Backbone interact. energy: 1.483 local terms energy: -129.419467 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -25.208 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -200.812082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.812082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.812082 (E_RNA) where: Base-Base interactions energy: -89.500 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.377 local terms energy: -110.935165 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -194.165098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.165098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.165098 (E_RNA) where: Base-Base interactions energy: -96.526 where: short stacking energy: -45.539 Base-Backbone interact. energy: 0.021 local terms energy: -97.660259 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: 1.282 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -161.771523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.771523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.771523 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -48.127 Base-Backbone interact. energy: -1.027 local terms energy: -111.150806 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -11.427 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -568.510243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510243 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -181.094 Base-Backbone interact. energy: 0.231 local terms energy: -183.555295 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -55.910 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -546.221984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221984 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.480 local terms energy: -160.946730 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.816 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -525.596964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.596964 (E_RNA) where: Base-Base interactions energy: -360.083 where: short stacking energy: -149.171 Base-Backbone interact. energy: -1.046 local terms energy: -164.468649 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.461 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -518.763056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763056 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.021 local terms energy: -164.499350 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -46.262 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -508.891925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891925 (E_RNA) where: Base-Base interactions energy: -338.624 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.135 local terms energy: -170.132753 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -52.705 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -444.031433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.031433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.031433 (E_RNA) where: Base-Base interactions energy: -286.987 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.624 local terms energy: -156.420706 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -41.010 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -382.275388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.275388 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.638 local terms energy: -126.572750 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.721 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -254.657251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.657251 (E_RNA) where: Base-Base interactions energy: -143.718 where: short stacking energy: -65.665 Base-Backbone interact. energy: 1.767 local terms energy: -112.706456 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -7.093 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -161.483547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.483547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.483547 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.265 local terms energy: -98.907491 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -0.080 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -138.009106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.009106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.009106 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -37.246 Base-Backbone interact. energy: -0.400 local terms energy: -97.213619 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -22.988 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -555.164062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164062 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.069 local terms energy: -183.582794 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -534.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.638066 (E_RNA) where: Base-Base interactions energy: -362.656 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.847 local terms energy: -171.134547 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -539.185243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.185243 (E_RNA) where: Base-Base interactions energy: -371.927 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.391 local terms energy: -166.867535 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -521.465285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465285 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.018 local terms energy: -167.326609 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -24.012 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -494.438735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438735 (E_RNA) where: Base-Base interactions energy: -335.692 where: short stacking energy: -149.556 Base-Backbone interact. energy: -1.392 local terms energy: -157.354504 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -44.673 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -424.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.549811 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.207 local terms energy: -156.710500 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -34.091 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -414.928929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.928929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.928929 (E_RNA) where: Base-Base interactions energy: -287.250 where: short stacking energy: -120.520 Base-Backbone interact. energy: 1.413 local terms energy: -129.091592 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -32.426 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -266.011338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.011338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.011338 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -92.023 Base-Backbone interact. energy: 1.338 local terms energy: -113.778558 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -16.415 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -154.653640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.653640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.653640 (E_RNA) where: Base-Base interactions energy: -49.192 where: short stacking energy: -36.125 Base-Backbone interact. energy: -1.697 local terms energy: -103.765109 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -1.600 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -151.154641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.154641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.154641 (E_RNA) where: Base-Base interactions energy: -60.410 where: short stacking energy: -37.290 Base-Backbone interact. energy: -1.225 local terms energy: -89.519675 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: 2.331 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -558.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296141 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.631 local terms energy: -173.768197 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -54.097 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -542.967497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967497 (E_RNA) where: Base-Base interactions energy: -371.859 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.335 local terms energy: -170.773517 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -547.298169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.298169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.298169 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -180.953 Base-Backbone interact. energy: -0.365 local terms energy: -168.515153 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -56.309 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: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -532.121198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121198 (E_RNA) where: Base-Base interactions energy: -354.159 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.359 local terms energy: -177.604060 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -55.562 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -498.736853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.736853 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -144.373 Base-Backbone interact. energy: -3.208 local terms energy: -159.929122 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -45.533 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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -413.428075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.428075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.428075 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -109.869 Base-Backbone interact. energy: 0.775 local terms energy: -153.221071 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -38.983 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -363.221974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.221974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.221974 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -103.600 Base-Backbone interact. energy: 0.624 local terms energy: -104.842422 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -21.361 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -318.587567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.587567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587567 (E_RNA) where: Base-Base interactions energy: -203.265 where: short stacking energy: -87.001 Base-Backbone interact. energy: 0.114 local terms energy: -115.436655 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -14.110 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -180.349631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.349631 (E_RNA) where: Base-Base interactions energy: -74.563 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.490 local terms energy: -105.296279 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -8.505 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -161.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.877029 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -38.084 Base-Backbone interact. energy: -0.981 local terms energy: -82.806301 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 1.313 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -570.567414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567414 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.684 local terms energy: -183.900512 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -532.795888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795888 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.219 local terms energy: -174.107256 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.513 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -552.569441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.569441 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.024 local terms energy: -170.576549 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -55.068 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -522.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225671 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.036 local terms energy: -165.735575 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -53.751 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -505.380561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.380561 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -152.014 Base-Backbone interact. energy: 0.341 local terms energy: -158.757370 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.247 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -451.398535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.398535 (E_RNA) where: Base-Base interactions energy: -303.265 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.153 local terms energy: -147.980567 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -43.819 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -413.339807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.339807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.339807 (E_RNA) where: Base-Base interactions energy: -278.014 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.817 local terms energy: -134.508604 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -36.998 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -297.117725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.117725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117725 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -91.699 Base-Backbone interact. energy: 0.333 local terms energy: -99.525246 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -9.601 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -164.434649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.434649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.434649 (E_RNA) where: Base-Base interactions energy: -72.572 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.548 local terms energy: -91.315082 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -3.462 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.038422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.038422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.038422 (E_RNA) where: Base-Base interactions energy: -52.099 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.679 local terms energy: -83.260641 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: 1.521 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -582.902504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902504 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.254 local terms energy: -188.442561 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -53.289 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -552.183992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183992 (E_RNA) where: Base-Base interactions energy: -366.900 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.021 local terms energy: -185.263555 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -521.969763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.969763 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -157.068 Base-Backbone interact. energy: 0.042 local terms energy: -162.347109 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.186 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -513.397591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.397591 (E_RNA) where: Base-Base interactions energy: -340.100 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.405 local terms energy: -172.892886 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -504.174396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174396 (E_RNA) where: Base-Base interactions energy: -338.377 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.110 local terms energy: -165.687494 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.974 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -435.793405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.793405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.793405 (E_RNA) where: Base-Base interactions energy: -290.538 where: short stacking energy: -118.088 Base-Backbone interact. energy: 1.051 local terms energy: -146.306043 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -29.776 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -384.307038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.307038 (E_RNA) where: Base-Base interactions energy: -238.593 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.107 local terms energy: -145.606617 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -37.686 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -271.756527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.756527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.756527 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -80.112 Base-Backbone interact. energy: -1.225 local terms energy: -104.905798 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -15.639 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -182.505921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.505921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.505921 (E_RNA) where: Base-Base interactions energy: -80.245 where: short stacking energy: -60.699 Base-Backbone interact. energy: -0.747 local terms energy: -101.514095 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -5.642 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -153.780530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.780530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.780530 (E_RNA) where: Base-Base interactions energy: -61.469 where: short stacking energy: -47.286 Base-Backbone interact. energy: -0.610 local terms energy: -91.701554 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -5.941 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -569.709276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709276 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.319 local terms energy: -177.685720 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -56.215 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -565.219252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219252 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.015 local terms energy: -178.468391 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -536.756514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.756514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756514 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.087 local terms energy: -177.318083 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -53.230 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -497.174387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.174387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174387 (E_RNA) where: Base-Base interactions energy: -338.890 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.589 local terms energy: -157.695376 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -45.005 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -502.290744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290744 (E_RNA) where: Base-Base interactions energy: -333.613 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.228 local terms energy: -168.449584 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -53.537 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: 262 Temperature: 1.150000 Total energy: -440.815116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.815116 (E_RNA) where: Base-Base interactions energy: -299.595 where: short stacking energy: -122.224 Base-Backbone interact. energy: -1.605 local terms energy: -139.615012 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -376.944437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.944437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.944437 (E_RNA) where: Base-Base interactions energy: -250.209 where: short stacking energy: -116.151 Base-Backbone interact. energy: 1.295 local terms energy: -128.030757 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -25.578 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -260.434430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.434430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.434430 (E_RNA) where: Base-Base interactions energy: -146.564 where: short stacking energy: -75.544 Base-Backbone interact. energy: 0.188 local terms energy: -114.058214 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -5.888 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -167.444464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.444464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.444464 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -43.368 Base-Backbone interact. energy: 1.063 local terms energy: -98.450084 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: 4.331 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -160.408323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.408323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.408323 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -51.790 Base-Backbone interact. energy: -0.694 local terms energy: -97.478002 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -14.523 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -571.663816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663816 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -186.742 Base-Backbone interact. energy: -0.048 local terms energy: -180.271447 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -58.771 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -543.428228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.428228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.428228 (E_RNA) where: Base-Base interactions energy: -360.234 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.636 local terms energy: -182.558715 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -58.616 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -550.337881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.337881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337881 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -162.012 Base-Backbone interact. energy: -1.659 local terms energy: -183.977201 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -497.941910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.941910 (E_RNA) where: Base-Base interactions energy: -338.477 where: short stacking energy: -160.314 Base-Backbone interact. energy: -1.666 local terms energy: -157.798843 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -467.157389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157389 (E_RNA) where: Base-Base interactions energy: -312.445 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.157 local terms energy: -153.555377 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -38.466 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -408.525439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525439 (E_RNA) where: Base-Base interactions energy: -280.789 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.738 local terms energy: -126.998228 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -27.553 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -361.190567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.190567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.190567 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.719 local terms energy: -129.459992 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -34.641 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -239.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.083879 (E_RNA) where: Base-Base interactions energy: -138.757 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.679 local terms energy: -99.648235 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -4.803 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -151.166174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.166174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.166174 (E_RNA) where: Base-Base interactions energy: -52.587 where: short stacking energy: -48.912 Base-Backbone interact. energy: -0.283 local terms energy: -98.297050 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.317 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -166.851927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.851927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.851927 (E_RNA) where: Base-Base interactions energy: -62.495 where: short stacking energy: -40.025 Base-Backbone interact. energy: -1.955 local terms energy: -102.401784 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -6.315 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -563.039813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.039813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039813 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -177.245 Base-Backbone interact. energy: -1.527 local terms energy: -186.386242 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -57.569 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: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -544.722507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.722507 (E_RNA) where: Base-Base interactions energy: -365.663 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.760 local terms energy: -178.299812 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.492 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -546.456221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456221 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -169.240 Base-Backbone interact. energy: -1.567 local terms energy: -188.439912 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -25.850 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -514.731590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.731590 (E_RNA) where: Base-Base interactions energy: -339.344 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.165 local terms energy: -175.223301 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -52.754 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -471.667776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.667776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667776 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.770 local terms energy: -162.380150 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -36.530 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -396.738705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.738705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.738705 (E_RNA) where: Base-Base interactions energy: -266.894 where: short stacking energy: -118.817 Base-Backbone interact. energy: 1.328 local terms energy: -131.172783 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -33.502 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -368.801089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.801089 (E_RNA) where: Base-Base interactions energy: -222.265 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.767 local terms energy: -145.768727 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -32.860 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -217.804727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.804727 (E_RNA) where: Base-Base interactions energy: -122.323 where: short stacking energy: -74.328 Base-Backbone interact. energy: 2.942 local terms energy: -98.423663 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -7.802 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -187.017012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.017012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.017012 (E_RNA) where: Base-Base interactions energy: -79.177 where: short stacking energy: -60.888 Base-Backbone interact. energy: 0.366 local terms energy: -108.205691 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -12.584 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -147.719625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.719625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.719625 (E_RNA) where: Base-Base interactions energy: -54.381 where: short stacking energy: -39.058 Base-Backbone interact. energy: -0.318 local terms energy: -93.020586 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: 4.890 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -568.973767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973767 (E_RNA) where: Base-Base interactions energy: -385.130 where: short stacking energy: -177.759 Base-Backbone interact. energy: -0.623 local terms energy: -183.221393 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -61.110 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: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -544.120306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.120306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.120306 (E_RNA) where: Base-Base interactions energy: -362.631 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.077 local terms energy: -181.412605 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.922 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: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -542.556338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556338 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -176.225 Base-Backbone interact. energy: -1.658 local terms energy: -177.140685 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -56.917 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: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -535.290457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290457 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.665 local terms energy: -172.152762 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -55.370 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -472.770165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.770165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770165 (E_RNA) where: Base-Base interactions energy: -313.219 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.242 local terms energy: -159.309121 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -42.734 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -396.921731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.921731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.921731 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -115.626 Base-Backbone interact. energy: -1.063 local terms energy: -147.015948 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.606 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -342.587073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.587073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.587073 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -84.502 Base-Backbone interact. energy: 2.158 local terms energy: -126.357636 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -17.685 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -244.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.386052 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.317 local terms energy: -115.290796 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -13.671 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -159.027273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.027273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.027273 (E_RNA) where: Base-Base interactions energy: -66.575 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.936 local terms energy: -91.515860 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: 1.894 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -146.681957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.681957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.681957 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.143 local terms energy: -103.764561 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: 1.615 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -569.780995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780995 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -178.630 Base-Backbone interact. energy: -0.365 local terms energy: -185.267673 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -54.291 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -551.101106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.101106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101106 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -181.638 Base-Backbone interact. energy: -0.375 local terms energy: -181.681753 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -56.172 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -533.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.480084 (E_RNA) where: Base-Base interactions energy: -352.051 where: short stacking energy: -158.309 Base-Backbone interact. energy: 0.785 local terms energy: -182.213324 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -53.439 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -536.073346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073346 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.021 local terms energy: -169.129733 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -53.475 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -478.592081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.592081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.592081 (E_RNA) where: Base-Base interactions energy: -312.805 where: short stacking energy: -151.562 Base-Backbone interact. energy: -1.169 local terms energy: -164.617348 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -43.097 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -376.925127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.925127 (E_RNA) where: Base-Base interactions energy: -248.096 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.790 local terms energy: -128.038819 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -14.001 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -320.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.558613 (E_RNA) where: Base-Base interactions energy: -200.040 where: short stacking energy: -100.497 Base-Backbone interact. energy: 0.139 local terms energy: -120.657730 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -20.037 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -177.608231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.608231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.608231 (E_RNA) where: Base-Base interactions energy: -78.006 where: short stacking energy: -49.547 Base-Backbone interact. energy: -1.286 local terms energy: -98.315905 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: 4.597 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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -161.164001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.164001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.164001 (E_RNA) where: Base-Base interactions energy: -64.328 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.284 local terms energy: -96.552007 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: 1.103 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -171.034477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.034477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.034477 (E_RNA) where: Base-Base interactions energy: -64.229 where: short stacking energy: -56.933 Base-Backbone interact. energy: -0.352 local terms energy: -106.453742 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -9.587 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -561.401408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401408 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.047 local terms energy: -191.393052 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -57.470 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -541.594284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.594284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594284 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.055 local terms energy: -154.249137 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.014 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -513.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891771 (E_RNA) where: Base-Base interactions energy: -350.429 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.142 local terms energy: -163.320318 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -524.890532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.890532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.890532 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.002 local terms energy: -158.397900 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.330 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -509.163657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.163657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.163657 (E_RNA) where: Base-Base interactions energy: -355.569 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.064 local terms energy: -153.530479 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.504 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -366.665820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.665820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.665820 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.199 local terms energy: -128.674217 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -16.131 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -373.261233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.261233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.261233 (E_RNA) where: Base-Base interactions energy: -239.356 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.248 local terms energy: -133.656840 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -27.026 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -179.429801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.429801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.429801 (E_RNA) where: Base-Base interactions energy: -64.400 where: short stacking energy: -60.532 Base-Backbone interact. energy: 1.238 local terms energy: -116.267660 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -14.676 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -160.157578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.157578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.157578 (E_RNA) where: Base-Base interactions energy: -62.691 where: short stacking energy: -48.558 Base-Backbone interact. energy: -0.551 local terms energy: -96.915499 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -2.678 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -160.208175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.208175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.208175 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.953 local terms energy: -86.481876 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -1.210 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -552.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237241 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.301 local terms energy: -177.491015 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.850 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -554.998857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998857 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.058 local terms energy: -192.632745 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -55.622 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -536.076844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.076844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.076844 (E_RNA) where: Base-Base interactions energy: -368.587 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.880 local terms energy: -166.609577 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -52.756 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -526.316346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.316346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.316346 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.427 local terms energy: -159.398720 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.317 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -529.312425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312425 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.006 local terms energy: -183.626307 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -57.412 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -341.234351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234351 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -98.477 Base-Backbone interact. energy: 1.808 local terms energy: -140.276231 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -26.355 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -377.117754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.117754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.117754 (E_RNA) where: Base-Base interactions energy: -244.929 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.114 local terms energy: -132.074994 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -29.277 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -175.004470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.004470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.004470 (E_RNA) where: Base-Base interactions energy: -78.001 where: short stacking energy: -59.348 Base-Backbone interact. energy: -0.831 local terms energy: -96.172683 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -2.944 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -165.943772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.943772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.943772 (E_RNA) where: Base-Base interactions energy: -79.230 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.676 local terms energy: -86.038064 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -1.872 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -145.731175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.731175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.731175 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.611 local terms energy: -77.411702 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -14.690 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -550.619395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619395 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.479 local terms energy: -182.408765 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -563.981915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.981915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981915 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.017 local terms energy: -182.854102 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -523.617839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617839 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.234 local terms energy: -165.593590 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -49.832 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -514.572803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.572803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572803 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -163.418 Base-Backbone interact. energy: 0.931 local terms energy: -171.791663 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -24.352 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -525.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.815991 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.653 local terms energy: -150.611644 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -51.416 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -405.014735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.014735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.014735 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -118.489 Base-Backbone interact. energy: -0.171 local terms energy: -146.311676 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -35.238 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -336.116768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.116768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.116768 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -86.500 Base-Backbone interact. energy: 0.735 local terms energy: -130.357244 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -14.552 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -220.330544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330544 (E_RNA) where: Base-Base interactions energy: -101.020 where: short stacking energy: -66.076 Base-Backbone interact. energy: 0.170 local terms energy: -119.480706 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -159.498012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.498012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.498012 (E_RNA) where: Base-Base interactions energy: -57.828 where: short stacking energy: -51.435 Base-Backbone interact. energy: 0.264 local terms energy: -101.934471 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 2.426 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -169.733152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.733152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.733152 (E_RNA) where: Base-Base interactions energy: -74.578 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.652 local terms energy: -94.502601 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: 0.331 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -558.458166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458166 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -171.911 Base-Backbone interact. energy: -1.451 local terms energy: -187.436309 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -50.996 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -540.892961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.892961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892961 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.067 local terms energy: -174.780930 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -53.824 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -546.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784836 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.069 local terms energy: -175.173494 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -25.512 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -514.675401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675401 (E_RNA) where: Base-Base interactions energy: -343.761 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.224 local terms energy: -170.691024 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -45.751 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -509.338142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.338142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.338142 (E_RNA) where: Base-Base interactions energy: -338.318 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.563 local terms energy: -170.457104 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -392.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.214556 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -104.105 Base-Backbone interact. energy: 0.584 local terms energy: -149.685594 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -27.194 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -339.962887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.962887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.962887 (E_RNA) where: Base-Base interactions energy: -216.281 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.827 local terms energy: -122.854657 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -15.915 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -194.890981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.890981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.890981 (E_RNA) where: Base-Base interactions energy: -75.605 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.814 local terms energy: -118.472412 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -5.175 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -174.172954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.172954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.172954 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -55.419 Base-Backbone interact. energy: -0.105 local terms energy: -108.777017 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -151.371372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.371372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.371372 (E_RNA) where: Base-Base interactions energy: -48.095 where: short stacking energy: -35.243 Base-Backbone interact. energy: 0.750 local terms energy: -104.026238 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 1.547 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -549.922149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922149 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -183.913 Base-Backbone interact. energy: 0.601 local terms energy: -180.072048 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -567.962565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.962565 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.041 local terms energy: -179.037609 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -52.853 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -546.580077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580077 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.030 local terms energy: -171.941680 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -52.401 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -520.174712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.174712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174712 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.451 local terms energy: -177.633644 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -54.477 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -518.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.925293 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.110 local terms energy: -170.589764 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -52.175 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -387.955029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.955029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.955029 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -119.320 Base-Backbone interact. energy: -1.216 local terms energy: -143.166600 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -24.163 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -342.323816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.323816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323816 (E_RNA) where: Base-Base interactions energy: -217.856 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.597 local terms energy: -123.870355 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -24.504 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -174.244631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.244631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.244631 (E_RNA) where: Base-Base interactions energy: -66.039 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.948 local terms energy: -107.258412 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -2.128 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -161.902321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.902321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.902321 (E_RNA) where: Base-Base interactions energy: -58.678 where: short stacking energy: -49.203 Base-Backbone interact. energy: 0.285 local terms energy: -103.509184 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.042 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -158.529235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.529235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.529235 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.311 local terms energy: -94.937674 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: 0.865 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -572.271411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271411 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -191.558 Base-Backbone interact. energy: -0.420 local terms energy: -186.766396 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -55.341 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -555.137478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137478 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.611 local terms energy: -177.251213 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -54.904 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -536.778792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778792 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.169 local terms energy: -177.173071 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -28.088 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -516.809303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.809303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809303 (E_RNA) where: Base-Base interactions energy: -348.411 where: short stacking energy: -144.174 Base-Backbone interact. energy: 0.189 local terms energy: -168.587646 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.761 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -515.875057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.875057 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.339 local terms energy: -157.331289 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -50.440 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -396.211111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.211111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.211111 (E_RNA) where: Base-Base interactions energy: -244.694 where: short stacking energy: -114.610 Base-Backbone interact. energy: -0.297 local terms energy: -151.220022 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -35.209 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -333.106276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.106276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.106276 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.063 local terms energy: -123.186187 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -17.034 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -165.122914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.122914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.122914 (E_RNA) where: Base-Base interactions energy: -65.929 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.194 local terms energy: -98.999988 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: 3.177 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -164.156298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.156298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.156298 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -55.156 Base-Backbone interact. energy: -0.026 local terms energy: -101.529776 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -2.086 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -186.681169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.681169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.681169 (E_RNA) where: Base-Base interactions energy: -104.934 where: short stacking energy: -50.052 Base-Backbone interact. energy: -1.179 local terms energy: -80.568089 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -563.098707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098707 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -184.981 Base-Backbone interact. energy: -0.595 local terms energy: -192.738080 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -55.041 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -560.221510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221510 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -186.648 Base-Backbone interact. energy: -0.027 local terms energy: -182.589019 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -57.493 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -548.014708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014708 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.476 local terms energy: -188.997965 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -27.701 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -508.262106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.262106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262106 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.476 local terms energy: -171.135252 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.903 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -505.939906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.939906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939906 (E_RNA) where: Base-Base interactions energy: -345.701 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.930 local terms energy: -159.308765 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -45.529 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -379.535011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.535011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.535011 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.109 local terms energy: -137.635947 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -27.020 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -308.167539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.167539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.167539 (E_RNA) where: Base-Base interactions energy: -183.026 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.791 local terms energy: -124.351260 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -18.975 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -201.367529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.367529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.367529 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.406 local terms energy: -95.780795 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 0.103 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -167.361895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.361895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.361895 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -65.783 Base-Backbone interact. energy: -1.342 local terms energy: -93.919288 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -7.226 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -193.939065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.939065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.939065 (E_RNA) where: Base-Base interactions energy: -87.170 where: short stacking energy: -46.806 Base-Backbone interact. energy: -0.185 local terms energy: -106.584219 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -1.956 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -565.510037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.510037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510037 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.886 local terms energy: -182.984382 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -54.414 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -546.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773560 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -174.713 Base-Backbone interact. energy: -1.102 local terms energy: -170.997954 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -55.753 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -542.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933529 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.076 local terms energy: -182.386677 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -53.217 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -533.153732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153732 (E_RNA) where: Base-Base interactions energy: -359.241 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.905 local terms energy: -173.008114 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.183 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -495.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835015 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.664 local terms energy: -166.280195 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -42.157 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -386.276077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.276077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.276077 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -107.690 Base-Backbone interact. energy: -1.068 local terms energy: -143.048416 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -32.019 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -343.328131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.328131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328131 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -111.501 Base-Backbone interact. energy: 0.047 local terms energy: -122.468476 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -21.240 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -214.873918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.873918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.873918 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -76.456 Base-Backbone interact. energy: 1.204 local terms energy: -107.833906 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 1.937 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -198.144830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.144830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.144830 (E_RNA) where: Base-Base interactions energy: -80.638 where: short stacking energy: -52.000 Base-Backbone interact. energy: -0.815 local terms energy: -116.691309 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -6.738 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -157.973099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.973099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.973099 (E_RNA) where: Base-Base interactions energy: -62.839 where: short stacking energy: -43.888 Base-Backbone interact. energy: -0.466 local terms energy: -94.668598 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -3.064 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -568.549720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.549720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549720 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.106 local terms energy: -189.241317 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -57.593 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -528.910261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910261 (E_RNA) where: Base-Base interactions energy: -358.498 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.100 local terms energy: -170.312429 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -18.493 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: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -543.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066168 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.053 local terms energy: -179.772638 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -54.417 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -513.755496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755496 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.677 local terms energy: -170.528372 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -511.409805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.409805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409805 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -154.263 Base-Backbone interact. energy: 0.261 local terms energy: -171.178557 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -47.341 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -374.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.736480 (E_RNA) where: Base-Base interactions energy: -242.868 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.129 local terms energy: -131.739549 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -29.829 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -350.024529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.024529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.024529 (E_RNA) where: Base-Base interactions energy: -218.485 where: short stacking energy: -96.332 Base-Backbone interact. energy: 1.066 local terms energy: -132.605019 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -25.284 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -236.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.740883 (E_RNA) where: Base-Base interactions energy: -122.154 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.009 local terms energy: -114.576978 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -11.634 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -180.704900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.704900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.704900 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -46.049 Base-Backbone interact. energy: 0.173 local terms energy: -121.881349 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -7.551 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -151.822758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.822758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.822758 (E_RNA) where: Base-Base interactions energy: -56.773 where: short stacking energy: -47.832 Base-Backbone interact. energy: 2.258 local terms energy: -97.307690 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: 0.765 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -553.752865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752865 (E_RNA) where: Base-Base interactions energy: -374.300 where: short stacking energy: -162.295 Base-Backbone interact. energy: -1.156 local terms energy: -178.296369 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.557 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -548.029431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.029431 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -177.763 Base-Backbone interact. energy: -1.543 local terms energy: -181.359181 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -58.003 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -545.610723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.610723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610723 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.076 local terms energy: -169.434773 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -55.699 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -524.156270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.156270 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.091 local terms energy: -174.635597 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -55.552 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -512.488866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.488866 (E_RNA) where: Base-Base interactions energy: -357.821 where: short stacking energy: -170.555 Base-Backbone interact. energy: 0.765 local terms energy: -155.433528 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.461 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -363.538550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.538550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538550 (E_RNA) where: Base-Base interactions energy: -238.107 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.209 local terms energy: -125.222328 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.477 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -353.526006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.526006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.526006 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.237 local terms energy: -126.242968 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -23.251 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -217.490749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.490749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.490749 (E_RNA) where: Base-Base interactions energy: -94.440 where: short stacking energy: -59.444 Base-Backbone interact. energy: -0.102 local terms energy: -122.948579 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -183.512826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.512826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.512826 (E_RNA) where: Base-Base interactions energy: -72.205 where: short stacking energy: -50.103 Base-Backbone interact. energy: -0.736 local terms energy: -110.572453 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -3.256 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: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -160.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.953021 (E_RNA) where: Base-Base interactions energy: -73.500 where: short stacking energy: -66.982 Base-Backbone interact. energy: 3.501 local terms energy: -90.954477 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -2.274 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -570.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073395 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -170.444 Base-Backbone interact. energy: -1.261 local terms energy: -185.718290 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -53.796 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -560.188709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188709 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.093 local terms energy: -198.008205 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -539.659218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659218 (E_RNA) where: Base-Base interactions energy: -360.999 where: short stacking energy: -176.975 Base-Backbone interact. energy: 2.207 local terms energy: -180.867487 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.881 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -528.532780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532780 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.110 local terms energy: -176.253897 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.537 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -514.719409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719409 (E_RNA) where: Base-Base interactions energy: -348.321 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.890 local terms energy: -165.508538 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -52.034 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -389.897472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.897472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.897472 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -124.903 Base-Backbone interact. energy: 0.208 local terms energy: -138.758698 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -34.765 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: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -338.835945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.835945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.835945 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -95.488 Base-Backbone interact. energy: -1.310 local terms energy: -120.720837 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -22.982 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -216.667587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.667587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.667587 (E_RNA) where: Base-Base interactions energy: -113.094 where: short stacking energy: -69.427 Base-Backbone interact. energy: 1.117 local terms energy: -104.690601 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -9.927 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -173.258279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.258279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.258279 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -59.702 Base-Backbone interact. energy: 3.980 local terms energy: -112.134419 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -5.480 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -147.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.692151 (E_RNA) where: Base-Base interactions energy: -56.092 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.274 local terms energy: -91.326037 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: 1.400 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -567.112297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112297 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -181.168 Base-Backbone interact. energy: -0.322 local terms energy: -184.714055 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -54.215 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -554.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135310 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -181.597 Base-Backbone interact. energy: -0.341 local terms energy: -175.970982 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -534.986508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986508 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.044 local terms energy: -174.274244 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -53.458 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -519.737383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737383 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -155.332 Base-Backbone interact. energy: -1.017 local terms energy: -165.358609 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.920 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: 278 Temperature: 1.100000 Total energy: -508.332325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332325 (E_RNA) where: Base-Base interactions energy: -339.910 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.601 local terms energy: -167.821351 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -22.883 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -421.223521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.223521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.223521 (E_RNA) where: Base-Base interactions energy: -273.279 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.084 local terms energy: -147.860275 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.436 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -345.757826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.757826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.757826 (E_RNA) where: Base-Base interactions energy: -219.762 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.561 local terms energy: -125.435046 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -26.215 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -236.813605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.813605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.813605 (E_RNA) where: Base-Base interactions energy: -124.142 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.711 local terms energy: -111.960359 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -8.707 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -165.953909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.953909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.953909 (E_RNA) where: Base-Base interactions energy: -64.797 where: short stacking energy: -50.411 Base-Backbone interact. energy: 1.877 local terms energy: -103.033968 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: 0.990 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -133.988341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.988341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.988341 (E_RNA) where: Base-Base interactions energy: -37.332 where: short stacking energy: -36.413 Base-Backbone interact. energy: 1.529 local terms energy: -98.185977 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 0.189 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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -550.962107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962107 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -177.633 Base-Backbone interact. energy: -0.693 local terms energy: -183.778203 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -54.336 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -539.244117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.244117 (E_RNA) where: Base-Base interactions energy: -355.230 where: short stacking energy: -152.191 Base-Backbone interact. energy: -1.030 local terms energy: -182.983609 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -50.230 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -554.155492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155492 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -186.701 Base-Backbone interact. energy: 0.808 local terms energy: -175.887487 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -56.885 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -519.594232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.594232 (E_RNA) where: Base-Base interactions energy: -343.572 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.188 local terms energy: -175.834960 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -46.294 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -504.627600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627600 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.207 local terms energy: -169.549584 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -52.587 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -428.555795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.555795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.555795 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.149 local terms energy: -149.913634 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -34.830 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -352.529145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.529145 (E_RNA) where: Base-Base interactions energy: -228.559 where: short stacking energy: -97.661 Base-Backbone interact. energy: 0.584 local terms energy: -124.554780 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.566 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -166.903991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.903991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.903991 (E_RNA) where: Base-Base interactions energy: -58.278 where: short stacking energy: -53.819 Base-Backbone interact. energy: 0.699 local terms energy: -109.324894 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -8.225 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -225.610647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.610647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.610647 (E_RNA) where: Base-Base interactions energy: -116.187 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.213 local terms energy: -109.211183 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -12.917 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: 279 Temperature: 1.350000 Total energy: -154.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.036246 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -60.744 Base-Backbone interact. energy: -1.066 local terms energy: -89.794512 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -6.500 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -558.425378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425378 (E_RNA) where: Base-Base interactions energy: -380.204 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.038 local terms energy: -178.183522 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -56.605 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -542.869361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.869361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.869361 (E_RNA) where: Base-Base interactions energy: -372.638 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.236 local terms energy: -169.995684 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.316 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -513.695508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.695508 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -157.950 Base-Backbone interact. energy: 0.220 local terms energy: -163.133761 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.571 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -525.265198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265198 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.225 local terms energy: -163.750218 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.763 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -505.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478042 (E_RNA) where: Base-Base interactions energy: -336.186 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.096 local terms energy: -169.196134 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -43.460 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -441.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.488169 (E_RNA) where: Base-Base interactions energy: -287.829 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.473 local terms energy: -153.186885 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -40.343 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -372.033587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.033587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033587 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.106 local terms energy: -132.726789 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.152 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -197.903022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903022 (E_RNA) where: Base-Base interactions energy: -87.068 where: short stacking energy: -70.457 Base-Backbone interact. energy: -0.832 local terms energy: -110.002566 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -12.072 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -224.448716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.448716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.448716 (E_RNA) where: Base-Base interactions energy: -112.030 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.324 local terms energy: -112.095077 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -4.403 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -152.945106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.945106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.945106 (E_RNA) where: Base-Base interactions energy: -50.398 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.267 local terms energy: -102.279857 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -1.131 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -558.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156665 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.726 local terms energy: -179.601010 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -53.751 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -557.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173567 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.236 local terms energy: -178.916806 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -507.677735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677735 (E_RNA) where: Base-Base interactions energy: -349.294 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.233 local terms energy: -158.151216 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -43.357 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -524.456525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456525 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.437 local terms energy: -157.509903 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.668 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -493.813881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.813881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.813881 (E_RNA) where: Base-Base interactions energy: -325.341 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.164 local terms energy: -168.308230 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -53.855 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -411.187354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.187354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.187354 (E_RNA) where: Base-Base interactions energy: -282.945 where: short stacking energy: -140.650 Base-Backbone interact. energy: 0.503 local terms energy: -128.745556 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -32.505 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: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -343.947421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.947421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.947421 (E_RNA) where: Base-Base interactions energy: -206.624 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.737 local terms energy: -136.587322 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -26.069 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -236.814426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814426 (E_RNA) where: Base-Base interactions energy: -123.816 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.170 local terms energy: -112.827896 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -8.796 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -174.323320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.323320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.323320 (E_RNA) where: Base-Base interactions energy: -55.712 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.356 local terms energy: -118.254893 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -1.297 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -158.125928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.125928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.125928 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.426 local terms energy: -98.834245 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: 3.112 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -557.174108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174108 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.006 local terms energy: -182.156958 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -25.440 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -552.345847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345847 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -161.231 Base-Backbone interact. energy: -1.491 local terms energy: -175.153846 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -54.784 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -529.555772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555772 (E_RNA) where: Base-Base interactions energy: -353.463 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.364 local terms energy: -175.728465 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.465 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -513.229813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.229813 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.901 local terms energy: -167.646006 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -45.338 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -494.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.936469 (E_RNA) where: Base-Base interactions energy: -334.465 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.381 local terms energy: -160.089576 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -43.725 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -411.082225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.082225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.082225 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.295 local terms energy: -143.931998 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -11.552 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -371.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.783911 (E_RNA) where: Base-Base interactions energy: -238.286 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.605 local terms energy: -132.893856 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -27.291 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -219.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.488720 (E_RNA) where: Base-Base interactions energy: -105.917 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.495 local terms energy: -113.076377 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.483 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -162.473407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.473407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.473407 (E_RNA) where: Base-Base interactions energy: -56.936 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.090 local terms energy: -105.447422 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -9.258 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -147.752819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.752819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.752819 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.331 local terms energy: -101.051885 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.404 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -567.753738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753738 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.329 local terms energy: -181.861188 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.519 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -555.518352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518352 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -177.403 Base-Backbone interact. energy: -1.321 local terms energy: -175.005280 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -52.938 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -540.015102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.015102 (E_RNA) where: Base-Base interactions energy: -364.160 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.540 local terms energy: -175.314566 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -23.892 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -520.885107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885107 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.110 local terms energy: -174.011606 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.088 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: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -504.987832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.987832 (E_RNA) where: Base-Base interactions energy: -338.650 where: short stacking energy: -153.338 Base-Backbone interact. energy: -1.531 local terms energy: -164.806827 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.625 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -399.383051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.383051 (E_RNA) where: Base-Base interactions energy: -272.468 where: short stacking energy: -121.516 Base-Backbone interact. energy: 1.434 local terms energy: -128.348728 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -29.294 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -364.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.841202 (E_RNA) where: Base-Base interactions energy: -228.931 where: short stacking energy: -104.419 Base-Backbone interact. energy: -1.047 local terms energy: -134.863214 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -35.931 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -186.180944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.180944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.180944 (E_RNA) where: Base-Base interactions energy: -85.208 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.573 local terms energy: -100.399984 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -1.173 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -175.552413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.552413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.552413 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.923 local terms energy: -107.242367 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -10.400 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -158.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.425408 (E_RNA) where: Base-Base interactions energy: -56.425 where: short stacking energy: -51.355 Base-Backbone interact. energy: -0.276 local terms energy: -101.724332 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -571.886498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886498 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -177.667 Base-Backbone interact. energy: 0.872 local terms energy: -190.853296 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -56.486 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -547.132181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132181 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.050 local terms energy: -172.529471 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.732 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -541.676203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676203 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.245 local terms energy: -183.429076 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -55.978 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -517.804000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.804000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804000 (E_RNA) where: Base-Base interactions energy: -343.439 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.042 local terms energy: -174.323028 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -53.151 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -482.438257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.438257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.438257 (E_RNA) where: Base-Base interactions energy: -328.096 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.118 local terms energy: -154.223984 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -40.219 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -410.912230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.912230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.912230 (E_RNA) where: Base-Base interactions energy: -274.915 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.965 local terms energy: -135.031620 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -30.354 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -389.997530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.997530 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.373 local terms energy: -132.082352 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -40.354 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -202.491599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.491599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.491599 (E_RNA) where: Base-Base interactions energy: -94.515 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.307 local terms energy: -107.669417 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -159.226576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.226576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.226576 (E_RNA) where: Base-Base interactions energy: -73.291 where: short stacking energy: -63.001 Base-Backbone interact. energy: -1.036 local terms energy: -84.899234 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -5.084 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -144.879687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.879687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.879687 (E_RNA) where: Base-Base interactions energy: -49.086 where: short stacking energy: -44.336 Base-Backbone interact. energy: 0.940 local terms energy: -96.733234 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: 0.335 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -562.345153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345153 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.576 local terms energy: -185.537036 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -54.887 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -539.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717525 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.925 local terms energy: -164.989390 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -54.318 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -553.371736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371736 (E_RNA) where: Base-Base interactions energy: -385.820 where: short stacking energy: -176.823 Base-Backbone interact. energy: -0.076 local terms energy: -167.475218 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -54.730 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -537.956336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.956336 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.354 local terms energy: -157.929416 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -53.715 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -491.592290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.592290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592290 (E_RNA) where: Base-Base interactions energy: -340.252 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.740 local terms energy: -150.601147 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -415.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.864651 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -122.633 Base-Backbone interact. energy: 2.047 local terms energy: -143.376117 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -33.253 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -390.158802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.158802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158802 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.020 local terms energy: -142.195468 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -269.279981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.279981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279981 (E_RNA) where: Base-Base interactions energy: -147.264 where: short stacking energy: -75.172 Base-Backbone interact. energy: 0.819 local terms energy: -122.835616 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -15.920 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -162.575432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.575432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.575432 (E_RNA) where: Base-Base interactions energy: -53.945 where: short stacking energy: -49.412 Base-Backbone interact. energy: -1.035 local terms energy: -107.596242 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -19.151 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -139.883834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.883834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.883834 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.627 local terms energy: -89.471349 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: 3.971 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -569.359385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359385 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.357 local terms energy: -185.566612 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -58.453 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -563.982603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982603 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.456 local terms energy: -178.628980 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -536.808162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.808162 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -168.358 Base-Backbone interact. energy: 0.356 local terms energy: -167.989201 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -55.458 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -530.299816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.299816 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.042 local terms energy: -157.722250 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.693 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -519.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.491031 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.044 local terms energy: -162.662245 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.999 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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -392.669356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.669356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.669356 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -102.715 Base-Backbone interact. energy: -1.471 local terms energy: -129.183880 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -25.699 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: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -377.389267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.389267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.389267 (E_RNA) where: Base-Base interactions energy: -240.848 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.855 local terms energy: -135.686785 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.585 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -258.360877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.360877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360877 (E_RNA) where: Base-Base interactions energy: -142.853 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.478 local terms energy: -115.030528 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -11.626 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -161.572467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.572467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.572467 (E_RNA) where: Base-Base interactions energy: -58.464 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.402 local terms energy: -102.706597 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -11.465 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -156.146445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.146445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.146445 (E_RNA) where: Base-Base interactions energy: -62.889 where: short stacking energy: -52.463 Base-Backbone interact. energy: -0.771 local terms energy: -92.487087 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -6.455 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -560.997654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997654 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -182.422 Base-Backbone interact. energy: -0.813 local terms energy: -186.470224 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -56.126 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -554.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419199 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.184 local terms energy: -181.567514 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -513.583570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.583570 (E_RNA) where: Base-Base interactions energy: -352.787 where: short stacking energy: -151.864 Base-Backbone interact. energy: 1.415 local terms energy: -162.211636 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -43.889 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: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -516.172753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.172753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172753 (E_RNA) where: Base-Base interactions energy: -351.178 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.011 local terms energy: -164.982997 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -517.940521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.940521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940521 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.014 local terms energy: -154.739824 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -54.051 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -386.798023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.798023 (E_RNA) where: Base-Base interactions energy: -256.872 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.120 local terms energy: -129.806167 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.915 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -381.900136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.900136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900136 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.192 local terms energy: -129.891157 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -25.323 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -273.828717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.828717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.828717 (E_RNA) where: Base-Base interactions energy: -150.746 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.899 local terms energy: -122.183456 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -13.382 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -163.344939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.344939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.344939 (E_RNA) where: Base-Base interactions energy: -75.431 where: short stacking energy: -55.069 Base-Backbone interact. energy: 4.600 local terms energy: -92.514506 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -1.991 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -136.708354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.708354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.708354 (E_RNA) where: Base-Base interactions energy: -47.105 where: short stacking energy: -38.620 Base-Backbone interact. energy: 0.457 local terms energy: -90.060110 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -0.904 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -559.222286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222286 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.479 local terms energy: -176.950755 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -53.300 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -555.422707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422707 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.091 local terms energy: -186.499789 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -501.189764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.189764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.189764 (E_RNA) where: Base-Base interactions energy: -338.795 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.105 local terms energy: -162.289439 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -500.834698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.834698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834698 (E_RNA) where: Base-Base interactions energy: -340.911 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.021 local terms energy: -159.902813 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -51.937 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -518.170982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.170982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170982 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.684 local terms energy: -157.816630 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -373.068837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.068837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.068837 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.014 local terms energy: -133.238499 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -29.677 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -367.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.467054 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -121.398 Base-Backbone interact. energy: -0.006 local terms energy: -123.450204 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -18.965 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -277.841045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.841045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841045 (E_RNA) where: Base-Base interactions energy: -177.295 where: short stacking energy: -82.041 Base-Backbone interact. energy: 0.142 local terms energy: -100.687809 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -10.042 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -178.982494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.982494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.982494 (E_RNA) where: Base-Base interactions energy: -71.926 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.420 local terms energy: -106.636992 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -18.735 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -153.604555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.604555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.604555 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -35.470 Base-Backbone interact. energy: 1.146 local terms energy: -91.660019 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: 9.169 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -538.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.478150 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.305 local terms energy: -171.710127 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.190 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -547.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533388 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.281 local terms energy: -179.155591 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -51.337 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -542.498887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498887 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.634 local terms energy: -177.574697 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -54.109 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -505.878922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.878922 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -152.392 Base-Backbone interact. energy: 1.224 local terms energy: -172.185781 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -50.988 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -516.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168327 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.223 local terms energy: -174.693401 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.693 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -382.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327727 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.608 local terms energy: -148.910674 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -30.666 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -353.425090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.425090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.425090 (E_RNA) where: Base-Base interactions energy: -223.288 where: short stacking energy: -101.200 Base-Backbone interact. energy: 0.218 local terms energy: -130.355597 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -22.734 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -227.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.224031 (E_RNA) where: Base-Base interactions energy: -136.857 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.695 local terms energy: -89.671454 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -9.036 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -10.021 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -167.917644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.917644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.917644 (E_RNA) where: Base-Base interactions energy: -59.418 where: short stacking energy: -55.452 Base-Backbone interact. energy: -0.647 local terms energy: -107.852874 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -8.730 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: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -141.621920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.621920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.621920 (E_RNA) where: Base-Base interactions energy: -52.633 where: short stacking energy: -51.410 Base-Backbone interact. energy: 0.550 local terms energy: -89.538812 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -563.246263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246263 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.104 local terms energy: -186.027750 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -55.590 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -527.527451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.527451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527451 (E_RNA) where: Base-Base interactions energy: -360.423 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.910 local terms energy: -166.193863 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.823 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -538.690179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.690179 (E_RNA) where: Base-Base interactions energy: -356.892 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.209 local terms energy: -181.589652 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -55.682 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -479.046680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.046680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.046680 (E_RNA) where: Base-Base interactions energy: -321.122 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.509 local terms energy: -157.415755 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -45.071 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -495.873387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.873387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873387 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -136.505 Base-Backbone interact. energy: -1.566 local terms energy: -155.543120 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -414.222006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.222006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.222006 (E_RNA) where: Base-Base interactions energy: -287.491 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.540 local terms energy: -126.191397 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -25.810 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -354.628652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.628652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628652 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -93.322 Base-Backbone interact. energy: -1.082 local terms energy: -125.560387 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -29.784 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -254.866571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.866571 (E_RNA) where: Base-Base interactions energy: -140.859 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.215 local terms energy: -113.792754 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -11.473 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: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -149.818629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.818629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.818629 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -40.325 Base-Backbone interact. energy: 0.254 local terms energy: -105.935725 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -1.016 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -131.846295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.846295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.846295 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -40.617 Base-Backbone interact. energy: -0.774 local terms energy: -77.675637 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -2.143 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -564.331220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331220 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -183.094 Base-Backbone interact. energy: -1.360 local terms energy: -187.682008 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -57.045 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -533.880032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880032 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.391 local terms energy: -173.553223 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.697 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -515.127559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.127559 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -145.915 Base-Backbone interact. energy: -1.573 local terms energy: -167.735221 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -49.215 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: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -502.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923635 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -164.320 Base-Backbone interact. energy: 0.765 local terms energy: -159.351652 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -43.394 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -496.471238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.471238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.471238 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.301 local terms energy: -156.811506 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -43.393 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -423.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.504625 (E_RNA) where: Base-Base interactions energy: -275.828 where: short stacking energy: -131.459 Base-Backbone interact. energy: 1.591 local terms energy: -149.268393 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -37.423 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -361.793470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.793470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.793470 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.108 local terms energy: -147.156766 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -32.213 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -245.085090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.085090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085090 (E_RNA) where: Base-Base interactions energy: -135.587 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.660 local terms energy: -108.838038 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -1.333 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -157.321775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.321775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.321775 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.528 local terms energy: -107.357688 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: 1.358 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -146.219878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.219878 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -34.092 Base-Backbone interact. energy: -1.664 local terms energy: -95.033354 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: 1.711 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -564.163382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163382 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.742 local terms energy: -194.459287 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -29.564 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -550.352948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352948 (E_RNA) where: Base-Base interactions energy: -372.489 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.187 local terms energy: -177.677039 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.251 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -526.898555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898555 (E_RNA) where: Base-Base interactions energy: -350.914 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.208 local terms energy: -175.776032 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.254 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -527.322959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322959 (E_RNA) where: Base-Base interactions energy: -356.988 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.835 local terms energy: -169.499478 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.898 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -468.034307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.034307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.034307 (E_RNA) where: Base-Base interactions energy: -323.716 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.287 local terms energy: -144.031836 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -37.059 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -486.863409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.863409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.863409 (E_RNA) where: Base-Base interactions energy: -328.511 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.600 local terms energy: -157.752893 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.566 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -372.983919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.983919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.983919 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -101.130 Base-Backbone interact. energy: -0.665 local terms energy: -133.799940 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.638 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -248.730373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.730373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.730373 (E_RNA) where: Base-Base interactions energy: -130.543 where: short stacking energy: -79.213 Base-Backbone interact. energy: -1.542 local terms energy: -116.645055 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -12.006 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -164.068685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.068685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.068685 (E_RNA) where: Base-Base interactions energy: -68.885 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.907 local terms energy: -94.276923 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -10.870 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -156.682444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.682444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.682444 (E_RNA) where: Base-Base interactions energy: -59.591 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.392 local terms energy: -96.699890 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.081 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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -575.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230437 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.048 local terms energy: -186.978099 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -55.552 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -549.824265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824265 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -167.256 Base-Backbone interact. energy: -1.584 local terms energy: -190.339883 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -57.945 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -534.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059266 (E_RNA) where: Base-Base interactions energy: -368.252 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.739 local terms energy: -165.068421 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.134 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -477.322514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.322514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.322514 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -142.858 Base-Backbone interact. energy: -1.149 local terms energy: -161.118176 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.309 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -525.567392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567392 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -172.342 Base-Backbone interact. energy: -1.148 local terms energy: -168.551471 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -54.289 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -483.041974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.041974 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.029 local terms energy: -163.826954 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -45.222 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -399.682960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.682960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.682960 (E_RNA) where: Base-Base interactions energy: -251.261 where: short stacking energy: -113.948 Base-Backbone interact. energy: 0.175 local terms energy: -148.597240 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.585 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -257.917547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.917547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917547 (E_RNA) where: Base-Base interactions energy: -139.651 where: short stacking energy: -78.640 Base-Backbone interact. energy: -1.516 local terms energy: -116.750586 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -8.018 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -163.561544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.561544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561544 (E_RNA) where: Base-Base interactions energy: -59.082 where: short stacking energy: -44.630 Base-Backbone interact. energy: -0.109 local terms energy: -104.370075 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: 0.838 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -144.009148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.009148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.009148 (E_RNA) where: Base-Base interactions energy: -47.628 where: short stacking energy: -47.210 Base-Backbone interact. energy: -0.527 local terms energy: -95.854189 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -1.975 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -568.646479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646479 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.656 local terms energy: -182.189501 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.855 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -553.847622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847622 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.832 local terms energy: -183.784151 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -54.741 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: 294 Temperature: 1.000000 Total energy: -518.217441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217441 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.849 local terms energy: -163.081651 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -49.478 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -459.579247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.579247 (E_RNA) where: Base-Base interactions energy: -307.928 where: short stacking energy: -140.428 Base-Backbone interact. energy: 0.074 local terms energy: -151.725310 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -43.194 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -522.542133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.542133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542133 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.103 local terms energy: -168.548218 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.557 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -493.430386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430386 (E_RNA) where: Base-Base interactions energy: -338.371 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.454 local terms energy: -154.605521 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.284 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: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -373.121052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121052 (E_RNA) where: Base-Base interactions energy: -232.441 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.311 local terms energy: -140.369298 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -31.714 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -264.525039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.525039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.525039 (E_RNA) where: Base-Base interactions energy: -152.819 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.181 local terms energy: -111.525340 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -19.674 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -161.148074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.148074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.148074 (E_RNA) where: Base-Base interactions energy: -51.714 where: short stacking energy: -51.594 Base-Backbone interact. energy: 0.071 local terms energy: -109.504446 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -6.250 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -153.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.959647 (E_RNA) where: Base-Base interactions energy: -54.948 where: short stacking energy: -49.789 Base-Backbone interact. energy: 1.770 local terms energy: -100.781691 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 4.071 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -572.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824666 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -184.506 Base-Backbone interact. energy: -1.171 local terms energy: -181.547788 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -548.830459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830459 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.007 local terms energy: -181.251066 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -55.609 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: 295 Temperature: 1.000000 Total energy: -531.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135892 (E_RNA) where: Base-Base interactions energy: -366.274 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.287 local terms energy: -164.575009 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.120 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -487.704404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.704404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.704404 (E_RNA) where: Base-Base interactions energy: -322.188 where: short stacking energy: -146.677 Base-Backbone interact. energy: 0.185 local terms energy: -165.700934 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -44.704 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -451.009232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.009232 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.077 local terms energy: -147.104668 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -42.129 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -497.987125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.987125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.987125 (E_RNA) where: Base-Base interactions energy: -334.935 where: short stacking energy: -129.787 Base-Backbone interact. energy: 1.529 local terms energy: -164.580627 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.408 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -369.965171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.965171 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -109.255 Base-Backbone interact. energy: -0.255 local terms energy: -130.387905 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -31.414 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -266.198164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.198164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198164 (E_RNA) where: Base-Base interactions energy: -140.324 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.182 local terms energy: -125.692076 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -17.977 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -162.391918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.391918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.391918 (E_RNA) where: Base-Base interactions energy: -70.660 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.930 local terms energy: -90.801185 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: 1.296 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -189.325804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.325804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.325804 (E_RNA) where: Base-Base interactions energy: -83.334 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.436 local terms energy: -105.556452 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -0.833 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -566.285215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285215 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.149 local terms energy: -180.416086 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -56.087 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -548.822140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.822140 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -156.795 Base-Backbone interact. energy: 0.010 local terms energy: -176.413549 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -49.332 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -538.917148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917148 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.052 local terms energy: -171.814517 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -59.997 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -511.827691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827691 (E_RNA) where: Base-Base interactions energy: -337.113 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.271 local terms energy: -174.443589 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.879 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -524.364506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364506 (E_RNA) where: Base-Base interactions energy: -355.260 where: short stacking energy: -175.119 Base-Backbone interact. energy: -1.212 local terms energy: -167.892652 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -53.065 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -457.426959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.426959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.426959 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.050 local terms energy: -154.297470 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -42.511 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: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -374.613757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.613757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.613757 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -116.912 Base-Backbone interact. energy: 2.441 local terms energy: -142.341966 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -27.293 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -270.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.248732 (E_RNA) where: Base-Base interactions energy: -147.950 where: short stacking energy: -89.311 Base-Backbone interact. energy: 1.187 local terms energy: -123.485482 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -21.616 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -208.213392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.213392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.213392 (E_RNA) where: Base-Base interactions energy: -102.988 where: short stacking energy: -54.772 Base-Backbone interact. energy: 0.607 local terms energy: -105.832028 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -5.267 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -163.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.983718 (E_RNA) where: Base-Base interactions energy: -58.842 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.487 local terms energy: -104.654647 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -10.305 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -567.603951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603951 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.175 local terms energy: -177.328536 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -55.015 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -549.219438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219438 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.123 local terms energy: -180.694012 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -55.358 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -538.468157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.468157 (E_RNA) where: Base-Base interactions energy: -358.506 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.161 local terms energy: -179.801932 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -48.602 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -528.532250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532250 (E_RNA) where: Base-Base interactions energy: -367.891 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.317 local terms energy: -160.324371 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.512 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -500.567581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567581 (E_RNA) where: Base-Base interactions energy: -343.863 where: short stacking energy: -159.071 Base-Backbone interact. energy: 0.425 local terms energy: -157.129084 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -43.979 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -433.337037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.337037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.337037 (E_RNA) where: Base-Base interactions energy: -290.295 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.265 local terms energy: -142.776431 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.142 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -390.064023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064023 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.596 local terms energy: -128.605488 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -30.646 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -243.958768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.958768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.958768 (E_RNA) where: Base-Base interactions energy: -136.828 where: short stacking energy: -74.543 Base-Backbone interact. energy: -2.750 local terms energy: -104.380536 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -3.318 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -257.247536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.247536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.247536 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -88.495 Base-Backbone interact. energy: 0.102 local terms energy: -113.465556 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -12.142 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -149.190610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.190610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.190610 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.511 local terms energy: -103.827941 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -5.442 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: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -572.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114261 (E_RNA) where: Base-Base interactions energy: -394.351 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.150 local terms energy: -177.613443 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -58.109 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -552.492472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.492472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492472 (E_RNA) where: Base-Base interactions energy: -360.380 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.746 local terms energy: -191.366090 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -57.374 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -540.295644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295644 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -154.704 Base-Backbone interact. energy: 0.238 local terms energy: -177.168562 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -52.308 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -512.291794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.291794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291794 (E_RNA) where: Base-Base interactions energy: -344.697 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.695 local terms energy: -166.900072 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.775 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -534.569164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.569164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569164 (E_RNA) where: Base-Base interactions energy: -356.171 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.045 local terms energy: -178.353205 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -53.602 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -469.748235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748235 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.131 local terms energy: -154.484372 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.126 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -361.674895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.674895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.674895 (E_RNA) where: Base-Base interactions energy: -224.124 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.553 local terms energy: -136.997610 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -21.339 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -265.977410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.977410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.977410 (E_RNA) where: Base-Base interactions energy: -138.648 where: short stacking energy: -66.707 Base-Backbone interact. energy: 1.768 local terms energy: -129.098254 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -9.928 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -239.807305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.807305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.807305 (E_RNA) where: Base-Base interactions energy: -129.326 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.045 local terms energy: -110.435841 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: 2.993 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -146.609999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.609999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.609999 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.531 local terms energy: -80.008298 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -1.738 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -561.429944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.429944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.429944 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.072 local terms energy: -180.739742 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -54.962 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -552.244263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.244263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244263 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.383 local terms energy: -172.998534 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -55.583 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -548.016944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016944 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.158 local terms energy: -169.388271 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.070 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -528.505836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.505836 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -170.422 Base-Backbone interact. energy: 0.812 local terms energy: -166.496177 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -54.206 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -470.116977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.116977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116977 (E_RNA) where: Base-Base interactions energy: -308.667 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.518 local terms energy: -160.931879 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -45.055 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -451.609840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609840 (E_RNA) where: Base-Base interactions energy: -296.315 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.566 local terms energy: -154.729013 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -378.280672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280672 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -122.679 Base-Backbone interact. energy: -0.113 local terms energy: -134.014215 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.032 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -272.451041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.451041 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.670 local terms energy: -103.196689 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -2.378 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -249.513026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.513026 (E_RNA) where: Base-Base interactions energy: -133.054 where: short stacking energy: -66.462 Base-Backbone interact. energy: 1.079 local terms energy: -117.537603 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -9.217 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -161.284983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.284983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.284983 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.056 local terms energy: -91.960663 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -9.461 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -558.989830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.989830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989830 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.271 local terms energy: -179.658951 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -54.484 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -558.246563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246563 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.075 local terms energy: -177.515458 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.763 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -543.851933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851933 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -178.911 Base-Backbone interact. energy: -1.484 local terms energy: -169.382076 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -58.040 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -518.314789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.314789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.314789 (E_RNA) where: Base-Base interactions energy: -344.776 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.040 local terms energy: -173.499353 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -48.619 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -449.825275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.825275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.825275 (E_RNA) where: Base-Base interactions energy: -297.753 where: short stacking energy: -135.159 Base-Backbone interact. energy: 0.647 local terms energy: -152.719218 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -41.495 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -450.108111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.108111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.108111 (E_RNA) where: Base-Base interactions energy: -303.344 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.179 local terms energy: -146.584809 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.954 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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -365.113928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.113928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113928 (E_RNA) where: Base-Base interactions energy: -237.991 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.170 local terms energy: -126.952906 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -28.995 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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -233.997647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.997647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.997647 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -91.770 Base-Backbone interact. energy: 0.329 local terms energy: -110.234736 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -15.788 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -273.901130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.901130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.901130 (E_RNA) where: Base-Base interactions energy: -145.214 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.407 local terms energy: -128.280824 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -22.003 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -150.426107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.426107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.426107 (E_RNA) where: Base-Base interactions energy: -48.580 where: short stacking energy: -46.812 Base-Backbone interact. energy: -0.357 local terms energy: -101.489507 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -5.993 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -551.537253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537253 (E_RNA) where: Base-Base interactions energy: -366.050 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.564 local terms energy: -184.923203 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -56.187 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -554.612917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.612917 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -159.613 Base-Backbone interact. energy: 0.286 local terms energy: -176.274081 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -52.377 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -556.298641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298641 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.721 local terms energy: -185.557878 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -57.807 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -483.784360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.784360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.784360 (E_RNA) where: Base-Base interactions energy: -325.242 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.613 local terms energy: -157.929220 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.685 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -512.574866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.574866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574866 (E_RNA) where: Base-Base interactions energy: -348.726 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.439 local terms energy: -163.409996 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.972 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -478.121968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.121968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.121968 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -124.773 Base-Backbone interact. energy: -1.645 local terms energy: -143.452176 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -33.946 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -349.362792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.362792 (E_RNA) where: Base-Base interactions energy: -211.060 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.314 local terms energy: -137.988596 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -264.593405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.593405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.593405 (E_RNA) where: Base-Base interactions energy: -143.072 where: short stacking energy: -74.864 Base-Backbone interact. energy: 0.416 local terms energy: -121.937861 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -10.657 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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -206.826627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.826627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.826627 (E_RNA) where: Base-Base interactions energy: -102.116 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.049 local terms energy: -104.661604 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -8.183 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -157.272305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.272305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.272305 (E_RNA) where: Base-Base interactions energy: -67.115 where: short stacking energy: -41.280 Base-Backbone interact. energy: 0.471 local terms energy: -90.627669 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -0.081 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -567.644706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644706 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.068 local terms energy: -181.007021 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -25.616 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -546.801840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801840 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.319 local terms energy: -182.281043 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -52.328 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -543.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500748 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.003 local terms energy: -179.300002 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -54.357 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -459.447976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.447976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447976 (E_RNA) where: Base-Base interactions energy: -305.082 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.770 local terms energy: -153.596661 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -36.388 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -492.667664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667664 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -153.865 Base-Backbone interact. energy: 0.231 local terms energy: -149.847322 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -43.549 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -476.421989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.421989 (E_RNA) where: Base-Base interactions energy: -332.293 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.596 local terms energy: -143.532508 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.903 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -325.920939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.920939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.920939 (E_RNA) where: Base-Base interactions energy: -197.102 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.375 local terms energy: -128.443601 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -26.242 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -267.427629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.427629 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -79.114 Base-Backbone interact. energy: -1.506 local terms energy: -124.803336 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -19.529 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -233.224203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.224203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.224203 (E_RNA) where: Base-Base interactions energy: -125.732 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.400 local terms energy: -107.092759 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -14.297 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -144.548681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.548681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.548681 (E_RNA) where: Base-Base interactions energy: -35.304 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.395 local terms energy: -108.849954 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -0.135 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -572.508206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508206 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.440 local terms energy: -182.567597 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -55.695 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -553.623266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623266 (E_RNA) where: Base-Base interactions energy: -379.669 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.092 local terms energy: -173.862618 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.394 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -527.364702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.364702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.364702 (E_RNA) where: Base-Base interactions energy: -342.399 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.083 local terms energy: -184.881942 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -54.082 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -504.335636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335636 (E_RNA) where: Base-Base interactions energy: -334.281 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.087 local terms energy: -169.967843 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -52.846 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -452.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.861385 (E_RNA) where: Base-Base interactions energy: -299.825 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.762 local terms energy: -152.274074 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -32.551 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -472.443245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443245 (E_RNA) where: Base-Base interactions energy: -317.396 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.562 local terms energy: -154.484646 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -45.885 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -355.270430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.270430 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -116.912 Base-Backbone interact. energy: 0.911 local terms energy: -118.527607 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -29.649 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -230.015684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.015684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.015684 (E_RNA) where: Base-Base interactions energy: -109.998 where: short stacking energy: -73.169 Base-Backbone interact. energy: 0.950 local terms energy: -120.967917 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -10.240 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -234.308983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308983 (E_RNA) where: Base-Base interactions energy: -125.108 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.537 local terms energy: -108.664690 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -16.529 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -135.908488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.908488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.908488 (E_RNA) where: Base-Base interactions energy: -50.352 where: short stacking energy: -44.901 Base-Backbone interact. energy: -0.310 local terms energy: -85.246333 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: 1.282 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -568.858077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858077 (E_RNA) where: Base-Base interactions energy: -383.442 where: short stacking energy: -178.136 Base-Backbone interact. energy: -0.378 local terms energy: -185.038737 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -58.560 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -548.400269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400269 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.011 local terms energy: -164.476469 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -54.011 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: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -518.032456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.032456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.032456 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.955 local terms energy: -170.291726 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.794 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -511.131136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.131136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131136 (E_RNA) where: Base-Base interactions energy: -347.311 where: short stacking energy: -160.431 Base-Backbone interact. energy: -2.024 local terms energy: -161.796122 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -51.013 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -492.163965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.163965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163965 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.276 local terms energy: -161.462120 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.129 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -437.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.232316 (E_RNA) where: Base-Base interactions energy: -296.522 where: short stacking energy: -136.512 Base-Backbone interact. energy: -1.365 local terms energy: -139.345420 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -36.823 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -266.105991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.105991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105991 (E_RNA) where: Base-Base interactions energy: -140.018 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.883 local terms energy: -125.204526 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -13.134 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -337.493902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.493902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.493902 (E_RNA) where: Base-Base interactions energy: -197.160 where: short stacking energy: -76.390 Base-Backbone interact. energy: -2.278 local terms energy: -138.056318 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -247.258438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.258438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.258438 (E_RNA) where: Base-Base interactions energy: -140.069 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.867 local terms energy: -106.322208 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -10.825 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -148.846872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.846872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.846872 (E_RNA) where: Base-Base interactions energy: -63.787 where: short stacking energy: -59.772 Base-Backbone interact. energy: -1.107 local terms energy: -83.953282 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: 4.362 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -562.546587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546587 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -167.118 Base-Backbone interact. energy: -1.316 local terms energy: -191.160892 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -55.268 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -547.262264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.262264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262264 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.970 local terms energy: -174.773745 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -54.204 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -533.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374636 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.114 local terms energy: -169.884476 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -52.068 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -511.998800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.998800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.998800 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.053 local terms energy: -160.836341 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -43.468 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -493.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025420 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -165.132 Base-Backbone interact. energy: 2.107 local terms energy: -155.047027 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -45.907 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: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -428.218690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.218690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.218690 (E_RNA) where: Base-Base interactions energy: -277.481 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.888 local terms energy: -149.849904 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -265.109203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.109203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.109203 (E_RNA) where: Base-Base interactions energy: -146.437 where: short stacking energy: -83.779 Base-Backbone interact. energy: 0.363 local terms energy: -119.035588 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -12.434 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -271.778282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.778282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.778282 (E_RNA) where: Base-Base interactions energy: -162.478 where: short stacking energy: -85.105 Base-Backbone interact. energy: -0.730 local terms energy: -108.570051 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -274.284249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.284249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.284249 (E_RNA) where: Base-Base interactions energy: -162.418 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.238 local terms energy: -111.628035 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -14.909 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -143.534145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.534145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.534145 (E_RNA) where: Base-Base interactions energy: -55.927 where: short stacking energy: -46.033 Base-Backbone interact. energy: -0.869 local terms energy: -86.738182 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.956 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -551.565516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565516 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.229 local terms energy: -177.146349 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.504 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -547.577289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577289 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.014 local terms energy: -173.553746 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -558.098040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098040 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -176.842 Base-Backbone interact. energy: 0.402 local terms energy: -183.383742 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -512.288620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288620 (E_RNA) where: Base-Base interactions energy: -346.514 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.998 local terms energy: -164.775926 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.649 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -497.235569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.235569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.235569 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.240 local terms energy: -161.572820 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -49.539 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -435.764492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.764492 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.100 local terms energy: -141.802149 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.373 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -277.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.233955 (E_RNA) where: Base-Base interactions energy: -151.887 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.795 local terms energy: -124.552714 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -13.976 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -268.029776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.029776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.029776 (E_RNA) where: Base-Base interactions energy: -158.193 where: short stacking energy: -92.607 Base-Backbone interact. energy: 4.232 local terms energy: -114.068806 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.457 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -259.381390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.381390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.381390 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -65.822 Base-Backbone interact. energy: -1.314 local terms energy: -112.944561 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -10.419 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -151.184819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.184819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.184819 (E_RNA) where: Base-Base interactions energy: -62.657 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.578 local terms energy: -87.950477 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -2.247 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -549.203838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203838 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.230 local terms energy: -173.116869 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -53.147 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -561.294660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294660 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.242 local terms energy: -182.483169 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -28.282 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -548.432351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.432351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.432351 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.422 local terms energy: -175.660538 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -56.905 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -535.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.296613 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.352 local terms energy: -167.005140 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -52.588 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: 307 Temperature: 1.100000 Total energy: -486.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.240954 (E_RNA) where: Base-Base interactions energy: -332.978 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.669 local terms energy: -152.594231 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.990 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -440.627781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.627781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.627781 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.008 local terms energy: -144.834442 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.929 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: 307 Temperature: 1.200000 Total energy: -290.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.011235 (E_RNA) where: Base-Base interactions energy: -166.924 where: short stacking energy: -96.059 Base-Backbone interact. energy: -0.451 local terms energy: -122.636386 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -29.162 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -258.662963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.662963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.662963 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.640 local terms energy: -110.894061 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -8.891 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -214.592997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.592997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.592997 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -61.762 Base-Backbone interact. energy: 2.718 local terms energy: -110.402546 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -151.619688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.619688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.619688 (E_RNA) where: Base-Base interactions energy: -42.874 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.313 local terms energy: -108.432471 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -0.156 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -567.317346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317346 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -188.453 Base-Backbone interact. energy: -0.078 local terms energy: -174.370919 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -55.288 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: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -540.300345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.300345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.300345 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.741 local terms energy: -169.341297 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.913 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: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -540.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.683962 (E_RNA) where: Base-Base interactions energy: -368.394 where: short stacking energy: -170.333 Base-Backbone interact. energy: 0.764 local terms energy: -173.054534 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.924 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -549.302141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302141 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.566 local terms energy: -181.569587 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -57.385 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -489.122825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.122825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.122825 (E_RNA) where: Base-Base interactions energy: -338.499 where: short stacking energy: -159.349 Base-Backbone interact. energy: 0.058 local terms energy: -150.681188 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -49.121 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -454.241087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.241087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.241087 (E_RNA) where: Base-Base interactions energy: -317.228 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.552 local terms energy: -136.460589 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -31.629 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -303.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.499379 (E_RNA) where: Base-Base interactions energy: -183.205 where: short stacking energy: -94.245 Base-Backbone interact. energy: -1.098 local terms energy: -119.196516 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -20.363 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -281.339341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.339341 (E_RNA) where: Base-Base interactions energy: -176.610 where: short stacking energy: -74.727 Base-Backbone interact. energy: -0.580 local terms energy: -104.149947 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -12.442 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -215.169635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.169635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.169635 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.686 local terms energy: -114.660008 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -150.357395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.357395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.357395 (E_RNA) where: Base-Base interactions energy: -65.639 where: short stacking energy: -50.211 Base-Backbone interact. energy: 0.163 local terms energy: -84.880814 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: 2.703 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -557.436443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436443 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -176.536 Base-Backbone interact. energy: 2.046 local terms energy: -183.707315 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -59.608 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -551.629465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629465 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.312 local terms energy: -176.172499 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -53.157 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -527.210200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.210200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.210200 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.538 local terms energy: -173.409518 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -46.862 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -518.534637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.534637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534637 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.009 local terms energy: -161.188293 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -46.502 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -526.618034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.618034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.618034 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.142 local terms energy: -167.407326 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -53.073 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -471.700397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.700397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.700397 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -145.062 Base-Backbone interact. energy: 2.483 local terms energy: -156.466234 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -42.224 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -305.037725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.037725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.037725 (E_RNA) where: Base-Base interactions energy: -179.929 where: short stacking energy: -96.634 Base-Backbone interact. energy: 2.238 local terms energy: -127.346050 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -18.352 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -265.442563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.442563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.442563 (E_RNA) where: Base-Base interactions energy: -140.900 where: short stacking energy: -81.980 Base-Backbone interact. energy: 0.783 local terms energy: -125.325706 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -18.183 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -205.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.792781 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -56.911 Base-Backbone interact. energy: -1.010 local terms energy: -93.469334 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: 1.126 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -147.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.092918 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.366 local terms energy: -101.723813 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: 1.506 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -570.479012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479012 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -183.982 Base-Backbone interact. energy: -0.218 local terms energy: -189.631745 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -60.203 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -561.515116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515116 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.886 local terms energy: -177.938597 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.601 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -534.223141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.223141 (E_RNA) where: Base-Base interactions energy: -348.480 where: short stacking energy: -156.805 Base-Backbone interact. energy: -1.096 local terms energy: -184.647536 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -55.482 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -516.565389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.565389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565389 (E_RNA) where: Base-Base interactions energy: -347.927 where: short stacking energy: -162.856 Base-Backbone interact. energy: 0.290 local terms energy: -168.928270 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -22.772 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -528.942997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.942997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.942997 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.082 local terms energy: -175.002654 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -55.504 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -472.894930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.894930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.894930 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -134.233 Base-Backbone interact. energy: -1.615 local terms energy: -149.630641 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -35.833 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -331.949660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.949660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.949660 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -97.578 Base-Backbone interact. energy: 1.088 local terms energy: -128.423357 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -27.551 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -272.357213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.357213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.357213 (E_RNA) where: Base-Base interactions energy: -163.307 where: short stacking energy: -88.066 Base-Backbone interact. energy: 4.848 local terms energy: -113.898625 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -11.698 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -205.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.455149 (E_RNA) where: Base-Base interactions energy: -101.783 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.112 local terms energy: -103.560107 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -9.245 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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -145.436243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.436243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.436243 (E_RNA) where: Base-Base interactions energy: -39.840 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.525 local terms energy: -105.071309 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -0.205 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -568.183508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.183508 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -189.502 Base-Backbone interact. energy: -0.425 local terms energy: -182.314266 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -558.728959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728959 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.021 local terms energy: -178.293719 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -57.621 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -506.611983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.611983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.611983 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.043 local terms energy: -165.019742 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -49.996 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -513.665525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.665525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665525 (E_RNA) where: Base-Base interactions energy: -340.434 where: short stacking energy: -166.496 Base-Backbone interact. energy: 0.662 local terms energy: -173.893371 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -54.652 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -526.546073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.546073 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.034 local terms energy: -165.992043 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -469.044094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.044094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.044094 (E_RNA) where: Base-Base interactions energy: -317.990 where: short stacking energy: -139.454 Base-Backbone interact. energy: 1.168 local terms energy: -152.222281 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -39.112 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -320.563298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.563298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.563298 (E_RNA) where: Base-Base interactions energy: -181.346 where: short stacking energy: -103.205 Base-Backbone interact. energy: 2.235 local terms energy: -141.452892 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -36.559 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -224.291026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.291026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.291026 (E_RNA) where: Base-Base interactions energy: -111.781 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.309 local terms energy: -112.200787 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -12.037 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -210.916142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.916142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.916142 (E_RNA) where: Base-Base interactions energy: -96.470 where: short stacking energy: -60.767 Base-Backbone interact. energy: 0.196 local terms energy: -114.641713 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -12.003 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -154.350470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.350470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.350470 (E_RNA) where: Base-Base interactions energy: -52.393 where: short stacking energy: -52.393 Base-Backbone interact. energy: 0.530 local terms energy: -102.487453 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -7.541 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -577.393186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393186 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -182.413 Base-Backbone interact. energy: -0.173 local terms energy: -178.876219 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -55.224 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -548.437393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437393 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.310 local terms energy: -179.213838 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -56.513 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -520.166674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166674 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.078 local terms energy: -169.003528 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.329 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -482.776446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.776446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776446 (E_RNA) where: Base-Base interactions energy: -312.928 where: short stacking energy: -143.508 Base-Backbone interact. energy: 1.172 local terms energy: -171.019838 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -50.085 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -539.349744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349744 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.044 local terms energy: -187.090462 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -55.825 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -441.835670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.835670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.835670 (E_RNA) where: Base-Base interactions energy: -289.452 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.206 local terms energy: -152.177723 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -40.117 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -318.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.637514 (E_RNA) where: Base-Base interactions energy: -191.262 where: short stacking energy: -93.475 Base-Backbone interact. energy: 0.185 local terms energy: -127.561081 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -23.677 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -258.638717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.638717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.638717 (E_RNA) where: Base-Base interactions energy: -153.721 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.417 local terms energy: -104.500636 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -30.128 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -167.889899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.889899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.889899 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.173 local terms energy: -107.906045 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -4.940 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -141.708227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.708227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.708227 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.101 local terms energy: -98.444622 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: 1.086 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -561.382386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382386 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.031 local terms energy: -185.938991 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -56.145 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -549.745128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745128 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -159.888 Base-Backbone interact. energy: -1.348 local terms energy: -174.331739 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -533.391230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.391230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.391230 (E_RNA) where: Base-Base interactions energy: -356.923 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.039 local terms energy: -176.429307 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -45.849 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -519.209116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209116 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.413 local terms energy: -159.757388 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -52.334 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -443.474600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474600 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -131.349 Base-Backbone interact. energy: -0.200 local terms energy: -154.165715 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -36.754 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -424.471929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.471929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.471929 (E_RNA) where: Base-Base interactions energy: -282.948 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.785 local terms energy: -140.738629 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -32.868 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -299.499908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.499908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.499908 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.491 local terms energy: -132.128268 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.493 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -264.725545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.725545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.725545 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.695 local terms energy: -114.585999 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -22.451 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -156.315816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.315816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.315816 (E_RNA) where: Base-Base interactions energy: -57.142 where: short stacking energy: -57.142 Base-Backbone interact. energy: 0.016 local terms energy: -99.190309 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -6.701 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -151.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.940703 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -56.355 Base-Backbone interact. energy: -2.122 local terms energy: -83.881098 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -11.345 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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -550.880959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880959 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.187 local terms energy: -184.826686 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.473 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -553.752962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752962 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -178.466 Base-Backbone interact. energy: -0.004 local terms energy: -182.366529 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -55.798 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -548.353654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.353654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353654 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.697 local terms energy: -174.864487 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.817 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -522.865146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.865146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.865146 (E_RNA) where: Base-Base interactions energy: -356.457 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.006 local terms energy: -166.402322 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -53.481 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -464.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331313 (E_RNA) where: Base-Base interactions energy: -298.915 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.736 local terms energy: -164.681000 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -44.141 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -425.377749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.377749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.377749 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.885 local terms energy: -144.391021 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -26.076 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -277.068194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.068194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.068194 (E_RNA) where: Base-Base interactions energy: -165.717 where: short stacking energy: -84.141 Base-Backbone interact. energy: 0.650 local terms energy: -112.000781 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -12.906 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -210.812406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.812406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.812406 (E_RNA) where: Base-Base interactions energy: -105.605 where: short stacking energy: -56.814 Base-Backbone interact. energy: 0.583 local terms energy: -105.790416 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -0.146 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -188.182891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.182891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.182891 (E_RNA) where: Base-Base interactions energy: -76.218 where: short stacking energy: -57.564 Base-Backbone interact. energy: 2.589 local terms energy: -114.554090 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -7.372 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -153.245228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.245228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.245228 (E_RNA) where: Base-Base interactions energy: -53.773 where: short stacking energy: -49.206 Base-Backbone interact. energy: -0.740 local terms energy: -98.732110 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -555.139682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139682 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.377 local terms energy: -170.297443 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -51.797 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -542.694382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.694382 (E_RNA) where: Base-Base interactions energy: -369.373 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.087 local terms energy: -173.233788 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -53.434 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -546.802404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.802404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802404 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.483 local terms energy: -179.046894 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -52.168 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -514.604748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.604748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.604748 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.250 local terms energy: -165.556962 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -51.693 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -458.782129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.782129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.782129 (E_RNA) where: Base-Base interactions energy: -312.317 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.154 local terms energy: -146.311504 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -37.182 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -476.127863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.127863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127863 (E_RNA) where: Base-Base interactions energy: -321.531 where: short stacking energy: -129.412 Base-Backbone interact. energy: 2.393 local terms energy: -156.989811 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -38.927 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -262.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.984409 (E_RNA) where: Base-Base interactions energy: -140.605 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.340 local terms energy: -122.039708 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.652 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -268.152833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152833 (E_RNA) where: Base-Base interactions energy: -150.570 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.947 local terms energy: -116.635904 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -13.146 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -185.423887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.423887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.423887 (E_RNA) where: Base-Base interactions energy: -88.795 where: short stacking energy: -49.007 Base-Backbone interact. energy: -0.662 local terms energy: -95.966850 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -4.583 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -152.144139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.144139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.144139 (E_RNA) where: Base-Base interactions energy: -50.778 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.412 local terms energy: -100.954256 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -7.594 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -550.577405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577405 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.823 local terms energy: -185.526376 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -51.995 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -555.949820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949820 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.168 local terms energy: -176.434997 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -55.935 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -532.836400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.836400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.836400 (E_RNA) where: Base-Base interactions energy: -358.281 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.001 local terms energy: -174.554513 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.697 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: 316 Temperature: 1.050000 Total energy: -503.401404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.401404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.401404 (E_RNA) where: Base-Base interactions energy: -333.797 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.019 local terms energy: -169.585770 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -493.104467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.104467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.104467 (E_RNA) where: Base-Base interactions energy: -356.221 where: short stacking energy: -146.616 Base-Backbone interact. energy: 5.794 local terms energy: -142.676911 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -44.196 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -450.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.669160 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.219 local terms energy: -134.580807 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -42.140 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -270.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.662585 (E_RNA) where: Base-Base interactions energy: -165.073 where: short stacking energy: -79.124 Base-Backbone interact. energy: 0.589 local terms energy: -106.179242 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -7.043 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -252.282792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.282792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.282792 (E_RNA) where: Base-Base interactions energy: -146.194 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.085 local terms energy: -106.003588 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -2.543 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -207.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.386913 (E_RNA) where: Base-Base interactions energy: -99.743 where: short stacking energy: -59.294 Base-Backbone interact. energy: -4.594 local terms energy: -103.050373 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -4.046 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -137.404760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.404760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.404760 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.469 local terms energy: -98.025917 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 4.605 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -560.623778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.623778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.623778 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.425 local terms energy: -177.928026 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -56.307 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -557.298370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298370 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.129 local terms energy: -167.924097 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -54.986 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -547.422751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.422751 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.534 local terms energy: -175.592259 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -57.456 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -518.974382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974382 (E_RNA) where: Base-Base interactions energy: -350.080 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.505 local terms energy: -168.388869 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -48.040 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -476.540724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540724 (E_RNA) where: Base-Base interactions energy: -328.080 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.410 local terms energy: -148.049859 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -37.569 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -473.187984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.187984 (E_RNA) where: Base-Base interactions energy: -319.253 where: short stacking energy: -137.340 Base-Backbone interact. energy: 0.188 local terms energy: -154.122496 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -246.268136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.268136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.268136 (E_RNA) where: Base-Base interactions energy: -130.151 where: short stacking energy: -84.930 Base-Backbone interact. energy: -1.058 local terms energy: -115.059092 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -15.070 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -258.553869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.553869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.553869 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -77.479 Base-Backbone interact. energy: 0.913 local terms energy: -113.184361 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -15.256 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -164.801427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.801427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.801427 (E_RNA) where: Base-Base interactions energy: -68.933 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.416 local terms energy: -95.452637 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -5.677 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -162.367923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.367923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.367923 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -41.983 Base-Backbone interact. energy: 3.531 local terms energy: -97.641869 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: 11.218 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -570.336824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336824 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.732 local terms energy: -177.014109 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.757 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -542.425052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.425052 (E_RNA) where: Base-Base interactions energy: -353.857 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.082 local terms energy: -188.485390 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -56.941 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: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -548.426303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426303 (E_RNA) where: Base-Base interactions energy: -363.119 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.175 local terms energy: -185.132877 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -56.296 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -512.952324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952324 (E_RNA) where: Base-Base interactions energy: -345.304 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.931 local terms energy: -166.716899 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -490.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358012 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -146.698 Base-Backbone interact. energy: -1.119 local terms energy: -146.580180 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -460.560574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.560574 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.712 local terms energy: -146.120705 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -35.619 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -259.708225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.708225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.708225 (E_RNA) where: Base-Base interactions energy: -152.518 where: short stacking energy: -70.241 Base-Backbone interact. energy: -1.214 local terms energy: -105.976465 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -3.778 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -234.974222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.974222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974222 (E_RNA) where: Base-Base interactions energy: -121.649 where: short stacking energy: -84.929 Base-Backbone interact. energy: 2.036 local terms energy: -115.361478 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -12.257 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -157.862478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.862478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.862478 (E_RNA) where: Base-Base interactions energy: -53.784 where: short stacking energy: -53.769 Base-Backbone interact. energy: 1.471 local terms energy: -105.549200 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -5.782 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -160.404437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.404437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.404437 (E_RNA) where: Base-Base interactions energy: -60.651 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.809 local terms energy: -98.944160 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: 6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -566.707170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.707170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707170 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -182.746 Base-Backbone interact. energy: 1.057 local terms energy: -180.576304 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -52.270 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -548.629758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629758 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.085 local terms energy: -179.319127 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -529.358150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358150 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.787 local terms energy: -168.836623 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.389 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -514.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.119598 (E_RNA) where: Base-Base interactions energy: -346.469 where: short stacking energy: -163.795 Base-Backbone interact. energy: -1.139 local terms energy: -166.511182 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -499.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502268 (E_RNA) where: Base-Base interactions energy: -339.581 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.662 local terms energy: -159.258919 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -52.174 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -446.804102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.804102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.804102 (E_RNA) where: Base-Base interactions energy: -306.010 where: short stacking energy: -125.649 Base-Backbone interact. energy: -0.898 local terms energy: -139.895706 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -34.640 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -277.163185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.163185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.163185 (E_RNA) where: Base-Base interactions energy: -163.814 where: short stacking energy: -69.668 Base-Backbone interact. energy: -1.040 local terms energy: -112.309188 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -14.384 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -220.419439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.419439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.419439 (E_RNA) where: Base-Base interactions energy: -119.785 where: short stacking energy: -79.644 Base-Backbone interact. energy: 0.533 local terms energy: -101.167815 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -10.139 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -162.465932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.465932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.465932 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -44.762 Base-Backbone interact. energy: -0.714 local terms energy: -89.861691 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.943 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -185.426994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.426994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.426994 (E_RNA) where: Base-Base interactions energy: -90.927 where: short stacking energy: -55.289 Base-Backbone interact. energy: 0.173 local terms energy: -94.673451 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -546.191206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191206 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -168.401 Base-Backbone interact. energy: -1.474 local terms energy: -174.558302 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.799 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -557.154008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154008 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -179.766 Base-Backbone interact. energy: -0.446 local terms energy: -182.235315 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -55.055 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -529.783983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.783983 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.173 local terms energy: -171.089612 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.005 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -536.522018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.522018 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.334 local terms energy: -157.046039 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -487.282379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.282379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282379 (E_RNA) where: Base-Base interactions energy: -331.019 where: short stacking energy: -144.996 Base-Backbone interact. energy: -1.040 local terms energy: -155.222429 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -41.308 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -484.116011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.116011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.116011 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -149.571 Base-Backbone interact. energy: 0.157 local terms energy: -164.380465 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -45.909 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -269.408384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.408384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.408384 (E_RNA) where: Base-Base interactions energy: -145.236 where: short stacking energy: -84.840 Base-Backbone interact. energy: -1.190 local terms energy: -122.981893 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -13.947 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -214.125387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.125387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.125387 (E_RNA) where: Base-Base interactions energy: -108.944 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.982 local terms energy: -104.199626 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -3.393 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -162.105994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.105994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.105994 (E_RNA) where: Base-Base interactions energy: -68.217 where: short stacking energy: -42.304 Base-Backbone interact. energy: -0.952 local terms energy: -92.937611 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 1.073 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -157.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.372202 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.372 local terms energy: -92.365067 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -17.157 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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -560.732160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732160 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.630 local terms energy: -173.893041 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -55.854 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -555.509239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.509239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509239 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -188.620 Base-Backbone interact. energy: -0.237 local terms energy: -174.159052 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -58.723 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -541.274750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274750 (E_RNA) where: Base-Base interactions energy: -368.444 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.451 local terms energy: -172.379390 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.873 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -529.137103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137103 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.019 local terms energy: -168.956578 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -50.381 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -470.863238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.863238 (E_RNA) where: Base-Base interactions energy: -307.682 where: short stacking energy: -114.768 Base-Backbone interact. energy: -1.615 local terms energy: -161.566717 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -30.652 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -491.090271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.090271 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.620 local terms energy: -164.582661 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.920 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -266.744312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.744312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.744312 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.509 local terms energy: -120.747821 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -15.718 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -194.218283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.218283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.218283 (E_RNA) where: Base-Base interactions energy: -89.077 where: short stacking energy: -60.473 Base-Backbone interact. energy: -0.547 local terms energy: -104.595045 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -206.805921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.805921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.805921 (E_RNA) where: Base-Base interactions energy: -107.274 where: short stacking energy: -68.464 Base-Backbone interact. energy: 2.566 local terms energy: -102.097414 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -7.010 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -155.268243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.268243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.268243 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.520 local terms energy: -108.808486 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -23.900 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -564.179693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179693 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -182.612 Base-Backbone interact. energy: -0.277 local terms energy: -184.365146 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -54.987 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: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -553.082035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082035 (E_RNA) where: Base-Base interactions energy: -374.382 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.308 local terms energy: -178.391225 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -55.479 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -543.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.519293 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.015 local terms energy: -178.136245 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -58.514 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -508.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192050 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -152.926 Base-Backbone interact. energy: -1.061 local terms energy: -150.330678 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.304 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -481.296699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.296699 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.933 local terms energy: -141.931603 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -42.289 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -431.298726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.298726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.298726 (E_RNA) where: Base-Base interactions energy: -298.382 where: short stacking energy: -125.602 Base-Backbone interact. energy: 0.420 local terms energy: -133.336920 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -31.471 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -268.050433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.050433 (E_RNA) where: Base-Base interactions energy: -143.984 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.484 local terms energy: -123.582458 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -12.184 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -252.612441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.612441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.612441 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -74.466 Base-Backbone interact. energy: 1.482 local terms energy: -111.963632 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -8.893 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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -238.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.291693 (E_RNA) where: Base-Base interactions energy: -126.276 where: short stacking energy: -68.256 Base-Backbone interact. energy: 2.481 local terms energy: -114.496645 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -7.288 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -142.673209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.673209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.673209 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.297 local terms energy: -99.968156 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -575.019210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019210 (E_RNA) where: Base-Base interactions energy: -392.241 where: short stacking energy: -188.389 Base-Backbone interact. energy: 0.558 local terms energy: -183.335951 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -56.179 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -553.205373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205373 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.057 local terms energy: -183.832075 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -58.233 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -555.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485786 (E_RNA) where: Base-Base interactions energy: -376.142 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.636 local terms energy: -178.708071 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -27.549 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -501.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948231 (E_RNA) where: Base-Base interactions energy: -345.486 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.685 local terms energy: -155.776741 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -44.147 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -507.312163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.312163 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.245 local terms energy: -175.808209 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.453 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -439.499118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.499118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.499118 (E_RNA) where: Base-Base interactions energy: -287.640 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.441 local terms energy: -151.417586 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -39.226 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -279.822992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.822992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.822992 (E_RNA) where: Base-Base interactions energy: -162.976 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.855 local terms energy: -115.992421 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -19.745 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -238.626313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.626313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.626313 (E_RNA) where: Base-Base interactions energy: -119.418 where: short stacking energy: -75.295 Base-Backbone interact. energy: -0.403 local terms energy: -118.804733 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -15.747 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -189.015336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.015336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.015336 (E_RNA) where: Base-Base interactions energy: -80.812 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.382 local terms energy: -107.821668 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -0.794 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -141.336257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.336257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.336257 (E_RNA) where: Base-Base interactions energy: -55.733 where: short stacking energy: -46.016 Base-Backbone interact. energy: 1.584 local terms energy: -87.186850 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -1.983 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -571.217717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217717 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.012 local terms energy: -184.815266 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -26.012 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: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -555.763285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763285 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -181.028 Base-Backbone interact. energy: 1.483 local terms energy: -185.192339 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -59.800 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -544.736373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.736373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736373 (E_RNA) where: Base-Base interactions energy: -365.244 where: short stacking energy: -177.837 Base-Backbone interact. energy: -0.095 local terms energy: -179.397082 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -26.203 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -497.880478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880478 (E_RNA) where: Base-Base interactions energy: -332.003 where: short stacking energy: -147.294 Base-Backbone interact. energy: -1.200 local terms energy: -164.677142 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -42.499 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -506.082179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082179 (E_RNA) where: Base-Base interactions energy: -341.911 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.529 local terms energy: -163.641884 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -52.183 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: 324 Temperature: 1.150000 Total energy: -430.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.551902 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.836 local terms energy: -143.759583 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -33.097 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -305.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.827689 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -82.848 Base-Backbone interact. energy: -1.463 local terms energy: -126.998830 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -18.619 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -235.552744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.552744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.552744 (E_RNA) where: Base-Base interactions energy: -113.649 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.255 local terms energy: -121.648092 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -18.210 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -161.068955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.068955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.068955 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -58.738 Base-Backbone interact. energy: -0.418 local terms energy: -101.913651 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -5.179 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -180.977109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.977109 (E_RNA) where: Base-Base interactions energy: -83.879 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.679 local terms energy: -96.419851 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -1.064 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: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -563.209073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.209073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209073 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.054 local terms energy: -180.885264 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -56.447 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -555.943407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943407 (E_RNA) where: Base-Base interactions energy: -382.583 where: short stacking energy: -176.408 Base-Backbone interact. energy: -0.073 local terms energy: -173.287555 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -56.162 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -536.875503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875503 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -163.881 Base-Backbone interact. energy: 0.314 local terms energy: -167.925692 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -48.917 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -532.724145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724145 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.570 local terms energy: -142.150334 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -474.353096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.353096 (E_RNA) where: Base-Base interactions energy: -310.447 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.044 local terms energy: -163.862097 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -45.842 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -411.450539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.450539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.450539 (E_RNA) where: Base-Base interactions energy: -271.452 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.593 local terms energy: -139.405500 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -25.072 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -298.919766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.919766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.919766 (E_RNA) where: Base-Base interactions energy: -171.557 where: short stacking energy: -79.226 Base-Backbone interact. energy: -1.635 local terms energy: -125.727469 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -17.191 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -220.141824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.141824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.141824 (E_RNA) where: Base-Base interactions energy: -125.111 where: short stacking energy: -66.918 Base-Backbone interact. energy: -1.345 local terms energy: -93.686040 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -4.495 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -185.199680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.199680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.199680 (E_RNA) where: Base-Base interactions energy: -72.808 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.364 local terms energy: -112.028148 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -21.504 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -155.341818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.341818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.341818 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.465 local terms energy: -93.312932 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: 0.585 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -564.354721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354721 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -181.761 Base-Backbone interact. energy: 0.230 local terms energy: -180.195475 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -52.646 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -542.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881112 (E_RNA) where: Base-Base interactions energy: -357.683 where: short stacking energy: -177.820 Base-Backbone interact. energy: -1.751 local terms energy: -183.446987 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -54.832 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -519.795767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.795767 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.123 local terms energy: -162.469855 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -49.152 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -510.065492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065492 (E_RNA) where: Base-Base interactions energy: -347.554 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.963 local terms energy: -161.548518 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.344 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -482.758833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.758833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.758833 (E_RNA) where: Base-Base interactions energy: -327.535 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.170 local terms energy: -155.054280 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -44.127 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -415.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.229429 (E_RNA) where: Base-Base interactions energy: -273.111 where: short stacking energy: -119.899 Base-Backbone interact. energy: 0.985 local terms energy: -143.102955 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.718 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -311.573680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.573680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.573680 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -92.354 Base-Backbone interact. energy: -1.726 local terms energy: -142.193259 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -20.450 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -193.487482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.487482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.487482 (E_RNA) where: Base-Base interactions energy: -94.243 where: short stacking energy: -60.338 Base-Backbone interact. energy: 1.468 local terms energy: -100.712976 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -167.194048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.194048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.194048 (E_RNA) where: Base-Base interactions energy: -78.265 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.417 local terms energy: -88.512084 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.865 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -147.049861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.049861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.049861 (E_RNA) where: Base-Base interactions energy: -42.327 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.570 local terms energy: -104.152368 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: 5.490 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -578.706756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706756 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -180.955 Base-Backbone interact. energy: -0.004 local terms energy: -184.301958 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -57.343 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -547.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818941 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.868 local terms energy: -176.589162 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -45.675 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -536.923221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923221 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -163.384 Base-Backbone interact. energy: 1.037 local terms energy: -173.013376 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -55.760 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -481.432636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.432636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.432636 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -151.386 Base-Backbone interact. energy: 0.138 local terms energy: -160.048625 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -46.918 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -507.310236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.310236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310236 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.205 local terms energy: -173.695312 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -53.008 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -435.341452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.341452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341452 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -130.478 Base-Backbone interact. energy: -1.291 local terms energy: -133.900536 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.709 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -305.870835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.870835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.870835 (E_RNA) where: Base-Base interactions energy: -183.183 where: short stacking energy: -86.160 Base-Backbone interact. energy: -0.253 local terms energy: -122.435000 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -19.492 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -187.561513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.561513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.561513 (E_RNA) where: Base-Base interactions energy: -83.288 where: short stacking energy: -38.989 Base-Backbone interact. energy: -0.386 local terms energy: -103.887385 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -2.369 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -166.116768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.116768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.116768 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -54.093 Base-Backbone interact. energy: 0.210 local terms energy: -112.234100 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -12.147 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -139.036120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.036120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.036120 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.668 local terms energy: -93.022664 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -548.147301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147301 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.097 local terms energy: -177.371666 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -53.501 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: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -562.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365025 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -184.181 Base-Backbone interact. energy: -1.409 local terms energy: -176.001630 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -58.324 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -532.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422543 (E_RNA) where: Base-Base interactions energy: -350.638 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.322 local terms energy: -181.462716 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -54.599 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -495.192230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192230 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.759 local terms energy: -159.153074 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -44.226 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -500.931763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931763 (E_RNA) where: Base-Base interactions energy: -342.937 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.605 local terms energy: -157.390661 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -42.618 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -438.378099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.378099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.378099 (E_RNA) where: Base-Base interactions energy: -302.723 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.627 local terms energy: -135.027916 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -35.335 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -298.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.416283 (E_RNA) where: Base-Base interactions energy: -160.164 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.525 local terms energy: -137.726860 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -20.396 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -238.766652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.766652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.766652 (E_RNA) where: Base-Base interactions energy: -113.646 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.272 local terms energy: -124.848337 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -6.305 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -164.570560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.570560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.570560 (E_RNA) where: Base-Base interactions energy: -64.245 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.264 local terms energy: -100.061060 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -6.906 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -173.654744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.654744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.654744 (E_RNA) where: Base-Base interactions energy: -80.633 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.237 local terms energy: -92.784757 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -0.787 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -546.505748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.505748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.505748 (E_RNA) where: Base-Base interactions energy: -368.823 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.539 local terms energy: -177.143718 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.536 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -560.288889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288889 (E_RNA) where: Base-Base interactions energy: -378.939 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.987 local terms energy: -180.363045 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -56.021 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -524.872438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.872438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872438 (E_RNA) where: Base-Base interactions energy: -349.041 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.731 local terms energy: -175.100105 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.559 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -518.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792670 (E_RNA) where: Base-Base interactions energy: -356.794 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.584 local terms energy: -161.414867 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.589 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -509.245465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245465 (E_RNA) where: Base-Base interactions energy: -349.109 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.188 local terms energy: -159.948646 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -44.436 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -471.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.401803 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -124.002 Base-Backbone interact. energy: -0.084 local terms energy: -151.710777 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -34.045 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -291.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.088017 (E_RNA) where: Base-Base interactions energy: -159.494 where: short stacking energy: -87.385 Base-Backbone interact. energy: 0.376 local terms energy: -131.969812 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.778 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -201.801262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.801262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.801262 (E_RNA) where: Base-Base interactions energy: -119.088 where: short stacking energy: -50.392 Base-Backbone interact. energy: 0.595 local terms energy: -83.308689 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: 4.554 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -168.945801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.945801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.945801 (E_RNA) where: Base-Base interactions energy: -49.422 where: short stacking energy: -49.422 Base-Backbone interact. energy: -0.157 local terms energy: -119.366434 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -9.731 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -146.642857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.642857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.642857 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -42.794 Base-Backbone interact. energy: 2.573 local terms energy: -94.972134 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: 2.426 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -554.088719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088719 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.033 local terms energy: -178.227293 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.312 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: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -538.714999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714999 (E_RNA) where: Base-Base interactions energy: -364.443 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.483 local terms energy: -173.789304 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.609 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -527.639808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.639808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.639808 (E_RNA) where: Base-Base interactions energy: -366.313 where: short stacking energy: -159.193 Base-Backbone interact. energy: 0.578 local terms energy: -161.905002 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.024 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -499.988566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.988566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988566 (E_RNA) where: Base-Base interactions energy: -335.432 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.298 local terms energy: -164.259257 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -26.912 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: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -490.693528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693528 (E_RNA) where: Base-Base interactions energy: -329.161 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.696 local terms energy: -160.836061 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -45.919 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -456.554173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.554173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.554173 (E_RNA) where: Base-Base interactions energy: -321.142 where: short stacking energy: -131.109 Base-Backbone interact. energy: -1.004 local terms energy: -134.407896 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -33.054 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -287.899955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.899955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.899955 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.305 local terms energy: -126.673000 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -16.038 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -223.621868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.621868 (E_RNA) where: Base-Base interactions energy: -126.796 where: short stacking energy: -47.123 Base-Backbone interact. energy: -1.638 local terms energy: -95.188062 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -5.394 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -147.223255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.223255 (E_RNA) where: Base-Base interactions energy: -53.254 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.564 local terms energy: -93.404555 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: 0.254 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -147.680686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.680686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.680686 (E_RNA) where: Base-Base interactions energy: -64.128 where: short stacking energy: -55.348 Base-Backbone interact. energy: -0.159 local terms energy: -83.394099 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -562.939662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939662 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -179.902 Base-Backbone interact. energy: -0.681 local terms energy: -176.046835 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -56.572 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: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -531.933768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.933768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933768 (E_RNA) where: Base-Base interactions energy: -359.828 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.256 local terms energy: -171.849481 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.870 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -531.866144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866144 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.111 local terms energy: -160.732040 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -52.018 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -508.254098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.254098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254098 (E_RNA) where: Base-Base interactions energy: -339.844 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.155 local terms energy: -168.254765 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.618 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -499.794017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.794017 (E_RNA) where: Base-Base interactions energy: -343.553 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.055 local terms energy: -156.186456 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -51.000 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -444.068313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.068313 (E_RNA) where: Base-Base interactions energy: -315.357 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.430 local terms energy: -128.282043 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -37.298 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -286.924515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.924515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.924515 (E_RNA) where: Base-Base interactions energy: -172.737 where: short stacking energy: -91.620 Base-Backbone interact. energy: -1.339 local terms energy: -112.848608 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -16.874 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -238.267227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.267227 (E_RNA) where: Base-Base interactions energy: -123.898 where: short stacking energy: -79.990 Base-Backbone interact. energy: 1.500 local terms energy: -115.869079 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -4.249 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -151.735924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.735924 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -46.265 Base-Backbone interact. energy: -1.358 local terms energy: -102.073708 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 0.693 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -146.371460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.371460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.371460 (E_RNA) where: Base-Base interactions energy: -63.382 where: short stacking energy: -43.879 Base-Backbone interact. energy: 0.470 local terms energy: -83.458519 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: 1.170 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: 332 Temperature: 0.900000 Total energy: -546.726645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726645 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.015 local terms energy: -168.680491 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.346 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -543.544122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.544122 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.130 local terms energy: -166.193799 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -45.434 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: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -546.808845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808845 (E_RNA) where: Base-Base interactions energy: -368.115 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.036 local terms energy: -178.657728 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.676 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -512.193607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193607 (E_RNA) where: Base-Base interactions energy: -339.451 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.288 local terms energy: -172.454183 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -46.881 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -453.666544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.666544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.666544 (E_RNA) where: Base-Base interactions energy: -294.690 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.571 local terms energy: -158.405351 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.162 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: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -474.740346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.740346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.740346 (E_RNA) where: Base-Base interactions energy: -326.655 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.329 local terms energy: -147.757228 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -43.240 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -305.087200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.087200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.087200 (E_RNA) where: Base-Base interactions energy: -176.137 where: short stacking energy: -93.288 Base-Backbone interact. energy: 0.032 local terms energy: -128.982223 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -22.270 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -199.476766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.476766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.476766 (E_RNA) where: Base-Base interactions energy: -93.445 where: short stacking energy: -62.066 Base-Backbone interact. energy: 3.303 local terms energy: -109.335096 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -160.848670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.848670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.848670 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.943 local terms energy: -100.711361 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -3.739 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -151.213690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.213690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.213690 (E_RNA) where: Base-Base interactions energy: -54.061 where: short stacking energy: -23.064 Base-Backbone interact. energy: 1.449 local terms energy: -98.601861 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: 3.799 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: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -541.322979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.322979 (E_RNA) where: Base-Base interactions energy: -356.503 where: short stacking energy: -158.590 Base-Backbone interact. energy: -1.150 local terms energy: -183.669448 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -52.020 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -559.933654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933654 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.024 local terms energy: -184.210608 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -532.891854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.891854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891854 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.371 local terms energy: -165.377991 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.161 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -505.824573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.824573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824573 (E_RNA) where: Base-Base interactions energy: -346.865 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.183 local terms energy: -158.777005 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.542 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -454.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.560476 (E_RNA) where: Base-Base interactions energy: -299.977 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.585 local terms energy: -153.999062 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -29.001 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -505.894832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.894832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.894832 (E_RNA) where: Base-Base interactions energy: -347.999 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.654 local terms energy: -157.242405 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -50.241 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -291.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001397 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -84.124 Base-Backbone interact. energy: -1.195 local terms energy: -118.778654 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -13.526 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -203.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.103818 (E_RNA) where: Base-Base interactions energy: -103.924 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.338 local terms energy: -98.842238 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -2.294 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -168.920893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.920893 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.731 local terms energy: -93.505564 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -13.565 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -143.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.623853 (E_RNA) where: Base-Base interactions energy: -45.856 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.368 local terms energy: -97.399179 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -1.115 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -546.739654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.739654 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.159 local terms energy: -181.509350 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -52.158 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: 334 Temperature: 0.950000 Total energy: -520.254656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254656 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.423 local terms energy: -168.832174 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -24.393 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -540.169374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169374 (E_RNA) where: Base-Base interactions energy: -382.807 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.344 local terms energy: -157.019218 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -43.152 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -531.406830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.406830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406830 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.340 local terms energy: -161.249157 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -52.167 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -510.476597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476597 (E_RNA) where: Base-Base interactions energy: -345.197 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.346 local terms energy: -164.934098 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.226 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -479.588593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.588593 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -151.513 Base-Backbone interact. energy: 2.628 local terms energy: -162.546355 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -45.001 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -292.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.587612 (E_RNA) where: Base-Base interactions energy: -161.262 where: short stacking energy: -80.510 Base-Backbone interact. energy: -1.071 local terms energy: -130.254075 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -12.612 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -215.936636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.936636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.936636 (E_RNA) where: Base-Base interactions energy: -114.409 where: short stacking energy: -77.505 Base-Backbone interact. energy: 0.702 local terms energy: -102.228950 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.794 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: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -189.990212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.990212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.990212 (E_RNA) where: Base-Base interactions energy: -76.687 where: short stacking energy: -59.162 Base-Backbone interact. energy: 1.585 local terms energy: -114.888200 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -4.091 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -156.027464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.027464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.027464 (E_RNA) where: Base-Base interactions energy: -52.008 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.114 local terms energy: -103.905786 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -0.284 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -561.231274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231274 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.017 local terms energy: -180.081095 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -54.464 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -538.561077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.561077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561077 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.735 local terms energy: -170.667313 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -47.556 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: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -497.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163279 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -150.376 Base-Backbone interact. energy: -1.453 local terms energy: -157.401392 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.384 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: 335 Temperature: 1.050000 Total energy: -530.519277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519277 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.006 local terms energy: -172.930578 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -28.267 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -533.633303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.633303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633303 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.691 local terms energy: -166.300952 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -48.784 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -463.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.453905 (E_RNA) where: Base-Base interactions energy: -316.404 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.881 local terms energy: -146.168647 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.298 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -320.026600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026600 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -92.654 Base-Backbone interact. energy: 1.638 local terms energy: -133.973324 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -22.848 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -164.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.979806 (E_RNA) where: Base-Base interactions energy: -63.254 where: short stacking energy: -36.674 Base-Backbone interact. energy: 0.538 local terms energy: -102.264094 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -3.645 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -173.232276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.232276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.232276 (E_RNA) where: Base-Base interactions energy: -70.022 where: short stacking energy: -58.965 Base-Backbone interact. energy: 4.027 local terms energy: -107.237844 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -7.466 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -142.354184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354184 (E_RNA) where: Base-Base interactions energy: -49.481 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.490 local terms energy: -92.383481 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: 3.464 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -560.518396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518396 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.400 local terms energy: -183.839616 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -55.706 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -545.879358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879358 (E_RNA) where: Base-Base interactions energy: -370.302 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.911 local terms energy: -174.665894 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.011 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -540.010212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.010212 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.091 local terms energy: -177.245386 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -56.316 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -497.517420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517420 (E_RNA) where: Base-Base interactions energy: -325.521 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.169 local terms energy: -171.827903 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.815 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -512.514066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514066 (E_RNA) where: Base-Base interactions energy: -345.961 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.671 local terms energy: -165.882648 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -42.206 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -446.462537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.462537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462537 (E_RNA) where: Base-Base interactions energy: -300.375 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.874 local terms energy: -145.213890 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -34.054 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -327.621209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.621209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.621209 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -104.533 Base-Backbone interact. energy: -1.022 local terms energy: -135.136596 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -24.422 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -170.405392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.405392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.405392 (E_RNA) where: Base-Base interactions energy: -67.236 where: short stacking energy: -64.610 Base-Backbone interact. energy: 0.811 local terms energy: -103.980030 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -3.742 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -195.936445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.936445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.936445 (E_RNA) where: Base-Base interactions energy: -114.829 where: short stacking energy: -73.469 Base-Backbone interact. energy: 0.402 local terms energy: -81.509596 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -8.864 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -142.915147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.915147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.915147 (E_RNA) where: Base-Base interactions energy: -60.107 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.934 local terms energy: -81.874283 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: 1.438 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -547.745532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.745532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745532 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -162.994 Base-Backbone interact. energy: -1.891 local terms energy: -177.340406 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.899 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -533.826841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826841 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.337 local terms energy: -174.078462 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -55.756 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -535.008012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008012 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.012 local terms energy: -161.678034 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.532 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -506.279673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.279673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279673 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.055 local terms energy: -161.685125 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.547 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -477.088209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.088209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.088209 (E_RNA) where: Base-Base interactions energy: -321.560 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.895 local terms energy: -154.632918 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -454.861888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.861888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861888 (E_RNA) where: Base-Base interactions energy: -314.898 where: short stacking energy: -128.515 Base-Backbone interact. energy: -1.036 local terms energy: -138.927784 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -37.675 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -294.718547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.718547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.718547 (E_RNA) where: Base-Base interactions energy: -164.505 where: short stacking energy: -92.499 Base-Backbone interact. energy: 0.523 local terms energy: -130.737180 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -23.563 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -230.263042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.263042 (E_RNA) where: Base-Base interactions energy: -122.435 where: short stacking energy: -77.521 Base-Backbone interact. energy: 0.835 local terms energy: -108.663220 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -14.501 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -155.947239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947239 (E_RNA) where: Base-Base interactions energy: -53.667 where: short stacking energy: -46.939 Base-Backbone interact. energy: -0.274 local terms energy: -102.006614 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: 0.521 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -152.955422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.955422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.955422 (E_RNA) where: Base-Base interactions energy: -48.329 where: short stacking energy: -30.856 Base-Backbone interact. energy: 0.751 local terms energy: -105.377341 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -5.770 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -551.370409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370409 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.994 local terms energy: -174.178204 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -54.033 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: 338 Temperature: 0.950000 Total energy: -547.023544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.023544 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.589 local terms energy: -183.863370 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -57.451 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -532.544735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544735 (E_RNA) where: Base-Base interactions energy: -357.767 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.569 local terms energy: -174.208869 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -52.250 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -520.168318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.168318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168318 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.006 local terms energy: -173.396385 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -50.097 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -475.933068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.933068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.933068 (E_RNA) where: Base-Base interactions energy: -319.655 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.361 local terms energy: -155.916863 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -46.051 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -460.564035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.564035 (E_RNA) where: Base-Base interactions energy: -317.505 where: short stacking energy: -143.062 Base-Backbone interact. energy: 0.102 local terms energy: -143.160821 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -35.444 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -283.742201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.742201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.742201 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.111 local terms energy: -133.504926 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -19.652 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -227.952402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.952402 (E_RNA) where: Base-Base interactions energy: -119.901 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.868 local terms energy: -107.183012 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -183.756787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.756787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.756787 (E_RNA) where: Base-Base interactions energy: -79.677 where: short stacking energy: -67.176 Base-Backbone interact. energy: 0.780 local terms energy: -104.859499 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -15.400 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -141.835206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.835206 (E_RNA) where: Base-Base interactions energy: -53.338 where: short stacking energy: -49.514 Base-Backbone interact. energy: 0.952 local terms energy: -89.448446 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -3.176 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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -556.621475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621475 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.236 local terms energy: -181.074369 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -53.768 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -548.479056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479056 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.041 local terms energy: -177.813725 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -52.263 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: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -546.789364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.789364 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.234 local terms energy: -176.138707 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -54.144 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -487.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744423 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.727 local terms energy: -159.775531 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.706 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -505.287083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.287083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287083 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.094 local terms energy: -162.685950 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -50.032 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -483.425327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.425327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425327 (E_RNA) where: Base-Base interactions energy: -334.900 where: short stacking energy: -136.473 Base-Backbone interact. energy: -1.632 local terms energy: -146.893985 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -42.145 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -300.023222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.023222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.023222 (E_RNA) where: Base-Base interactions energy: -174.315 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.142 local terms energy: -125.566050 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -20.103 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -168.443796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.443796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.443796 (E_RNA) where: Base-Base interactions energy: -63.737 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.729 local terms energy: -103.977561 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -18.465 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -214.199732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.199732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.199732 (E_RNA) where: Base-Base interactions energy: -121.738 where: short stacking energy: -74.078 Base-Backbone interact. energy: 1.832 local terms energy: -94.293831 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -8.666 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -167.872666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.872666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.872666 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.448 local terms energy: -99.621348 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -7.901 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -563.557340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557340 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.387 local terms energy: -172.286155 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -53.603 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -551.904894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904894 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.598 local terms energy: -174.521975 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.785 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -542.644530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644530 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -167.547 Base-Backbone interact. energy: -1.064 local terms energy: -183.478107 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -28.039 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -484.641518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.641518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.641518 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.835 local terms energy: -146.577997 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -41.606 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -510.612842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.612842 (E_RNA) where: Base-Base interactions energy: -345.407 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.160 local terms energy: -165.045872 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.662 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -464.280057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.280057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.280057 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -133.767 Base-Backbone interact. energy: 0.232 local terms energy: -149.995453 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.544 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -266.431843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431843 (E_RNA) where: Base-Base interactions energy: -144.037 where: short stacking energy: -84.733 Base-Backbone interact. energy: 0.048 local terms energy: -122.443041 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -12.505 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -178.908477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.908477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.908477 (E_RNA) where: Base-Base interactions energy: -76.122 where: short stacking energy: -40.297 Base-Backbone interact. energy: -0.764 local terms energy: -102.022126 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -0.604 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -228.196216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.196216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.196216 (E_RNA) where: Base-Base interactions energy: -115.347 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.919 local terms energy: -111.930493 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.855 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -146.552558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.552558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.552558 (E_RNA) where: Base-Base interactions energy: -65.268 where: short stacking energy: -35.113 Base-Backbone interact. energy: 2.311 local terms energy: -83.595643 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -13.908 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -558.757709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757709 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -165.410 Base-Backbone interact. energy: 0.162 local terms energy: -173.847715 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.030 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -552.934912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934912 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.047 local terms energy: -183.168842 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -31.813 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -542.862426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.862426 (E_RNA) where: Base-Base interactions energy: -363.577 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.073 local terms energy: -179.212840 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -56.075 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -534.549191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.549191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549191 (E_RNA) where: Base-Base interactions energy: -355.149 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.704 local terms energy: -178.695370 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.870 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -484.276077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276077 (E_RNA) where: Base-Base interactions energy: -323.298 where: short stacking energy: -137.752 Base-Backbone interact. energy: -1.356 local terms energy: -159.621591 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -45.804 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -468.706692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.706692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.706692 (E_RNA) where: Base-Base interactions energy: -313.226 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.855 local terms energy: -154.626573 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -44.133 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -294.028306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.028306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.028306 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -104.484 Base-Backbone interact. energy: 0.908 local terms energy: -127.244694 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -27.478 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -258.705811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.705811 (E_RNA) where: Base-Base interactions energy: -163.135 where: short stacking energy: -75.081 Base-Backbone interact. energy: -0.590 local terms energy: -94.980750 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -6.591 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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -162.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.929528 (E_RNA) where: Base-Base interactions energy: -58.053 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.402 local terms energy: -104.475044 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -5.646 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -154.329574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.329574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.329574 (E_RNA) where: Base-Base interactions energy: -51.971 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.137 local terms energy: -102.221939 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -4.936 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -555.675188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675188 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.336 local terms energy: -174.133631 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.477 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -535.776216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.776216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776216 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.602 local terms energy: -182.239807 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -53.658 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -530.737930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.737930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737930 (E_RNA) where: Base-Base interactions energy: -348.070 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.018 local terms energy: -182.650345 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -53.117 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -528.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.700990 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.936 local terms energy: -164.661631 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -52.258 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -498.170918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170918 (E_RNA) where: Base-Base interactions energy: -326.293 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.174 local terms energy: -171.704244 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.564 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -475.921937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.921937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921937 (E_RNA) where: Base-Base interactions energy: -308.683 where: short stacking energy: -142.907 Base-Backbone interact. energy: -1.115 local terms energy: -166.124347 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -45.053 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -268.017428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.017428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.017428 (E_RNA) where: Base-Base interactions energy: -144.483 where: short stacking energy: -83.798 Base-Backbone interact. energy: 1.088 local terms energy: -124.622912 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -15.120 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -290.231481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.231481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.231481 (E_RNA) where: Base-Base interactions energy: -171.593 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.071 local terms energy: -118.567543 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -24.390 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -175.583638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.583638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.583638 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -58.639 Base-Backbone interact. energy: 1.267 local terms energy: -108.337218 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -3.187 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -159.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.488515 (E_RNA) where: Base-Base interactions energy: -53.951 where: short stacking energy: -52.535 Base-Backbone interact. energy: 0.449 local terms energy: -105.986628 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -6.687 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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -559.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168513 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -162.581 Base-Backbone interact. energy: 0.272 local terms energy: -179.352795 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.692 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -553.719565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719565 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.610 local terms energy: -174.832668 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -546.298424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.298424 (E_RNA) where: Base-Base interactions energy: -364.193 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.027 local terms energy: -182.078362 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.607 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -526.885640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885640 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -166.644 Base-Backbone interact. energy: -1.226 local terms energy: -172.227098 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.349 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -491.496494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.496494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496494 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -165.045 Base-Backbone interact. energy: -1.279 local terms energy: -162.437441 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -26.579 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -450.056423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.056423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.056423 (E_RNA) where: Base-Base interactions energy: -294.302 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.711 local terms energy: -155.043657 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -41.310 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -265.352548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.352548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.352548 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -82.679 Base-Backbone interact. energy: 0.900 local terms energy: -122.341364 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -265.046471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.046471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.046471 (E_RNA) where: Base-Base interactions energy: -142.935 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.093 local terms energy: -122.019277 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -18.923 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -180.246647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.246647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.246647 (E_RNA) where: Base-Base interactions energy: -84.256 where: short stacking energy: -52.936 Base-Backbone interact. energy: -1.202 local terms energy: -94.788693 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -3.528 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -158.077175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.077175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.077175 (E_RNA) where: Base-Base interactions energy: -55.790 where: short stacking energy: -47.520 Base-Backbone interact. energy: 1.746 local terms energy: -104.032944 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: 3.004 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -567.875123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875123 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -175.483 Base-Backbone interact. energy: -1.202 local terms energy: -186.272114 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -53.393 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: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -550.344626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.344626 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.717 local terms energy: -167.104889 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -52.320 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -521.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.586558 (E_RNA) where: Base-Base interactions energy: -354.705 where: short stacking energy: -170.402 Base-Backbone interact. energy: 1.301 local terms energy: -168.181970 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -53.241 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: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -530.890033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890033 (E_RNA) where: Base-Base interactions energy: -356.554 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.137 local terms energy: -174.199228 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.409 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -495.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.172818 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -141.293 Base-Backbone interact. energy: -0.460 local terms energy: -171.828262 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -447.613696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613696 (E_RNA) where: Base-Base interactions energy: -298.945 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.242 local terms energy: -148.426460 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -36.871 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -266.405925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.405925 (E_RNA) where: Base-Base interactions energy: -134.276 where: short stacking energy: -73.109 Base-Backbone interact. energy: -0.280 local terms energy: -131.849695 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -14.927 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -281.332786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.332786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.332786 (E_RNA) where: Base-Base interactions energy: -165.173 where: short stacking energy: -79.644 Base-Backbone interact. energy: -1.217 local terms energy: -114.942261 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -13.547 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -169.610030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.610030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.610030 (E_RNA) where: Base-Base interactions energy: -66.823 where: short stacking energy: -48.527 Base-Backbone interact. energy: 6.631 local terms energy: -109.417768 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -1.155 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -160.694261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.694261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.694261 (E_RNA) where: Base-Base interactions energy: -58.802 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.267 local terms energy: -101.625555 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -7.705 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -563.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016352 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -179.174 Base-Backbone interact. energy: -0.576 local terms energy: -186.849008 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -58.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -545.078288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078288 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -153.963 Base-Backbone interact. energy: -1.179 local terms energy: -174.367405 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -54.817 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -523.168148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168148 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.015 local terms energy: -173.272272 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -514.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.406615 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.815 local terms energy: -172.436664 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.979 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -502.421165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421165 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.051 local terms energy: -162.528732 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.677 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -424.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.506672 (E_RNA) where: Base-Base interactions energy: -286.418 where: short stacking energy: -121.679 Base-Backbone interact. energy: 0.801 local terms energy: -138.889488 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -31.738 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -253.031375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.031375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.031375 (E_RNA) where: Base-Base interactions energy: -124.204 where: short stacking energy: -75.911 Base-Backbone interact. energy: -1.136 local terms energy: -127.691008 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -16.732 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -276.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.079349 (E_RNA) where: Base-Base interactions energy: -169.963 where: short stacking energy: -84.535 Base-Backbone interact. energy: 4.353 local terms energy: -110.469476 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -13.622 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -145.430730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.430730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.430730 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -30.725 Base-Backbone interact. energy: -0.281 local terms energy: -89.920153 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: 7.298 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -181.917362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.917362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.917362 (E_RNA) where: Base-Base interactions energy: -92.978 where: short stacking energy: -57.466 Base-Backbone interact. energy: -1.351 local terms energy: -87.588579 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -0.610 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -551.880695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880695 (E_RNA) where: Base-Base interactions energy: -376.582 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.639 local terms energy: -174.659565 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -18.579 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -561.939318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939318 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -183.102 Base-Backbone interact. energy: -0.263 local terms energy: -177.761111 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -56.761 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -521.324479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.324479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324479 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.875 local terms energy: -161.042669 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.425 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -518.129208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.129208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.129208 (E_RNA) where: Base-Base interactions energy: -356.220 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.139 local terms energy: -161.769729 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.422 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -483.300041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.300041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.300041 (E_RNA) where: Base-Base interactions energy: -324.005 where: short stacking energy: -160.609 Base-Backbone interact. energy: 0.793 local terms energy: -160.088123 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -461.927913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.927913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.927913 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -125.365 Base-Backbone interact. energy: 0.080 local terms energy: -145.249313 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -37.231 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -300.781157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.781157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.781157 (E_RNA) where: Base-Base interactions energy: -159.708 where: short stacking energy: -96.111 Base-Backbone interact. energy: 0.427 local terms energy: -141.499900 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -31.521 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -239.906981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906981 (E_RNA) where: Base-Base interactions energy: -121.809 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.384 local terms energy: -117.713991 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -16.252 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -177.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.106301 (E_RNA) where: Base-Base interactions energy: -91.411 where: short stacking energy: -53.710 Base-Backbone interact. energy: -1.475 local terms energy: -84.219303 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: 0.408 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -170.731419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.731419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.731419 (E_RNA) where: Base-Base interactions energy: -64.250 where: short stacking energy: -50.106 Base-Backbone interact. energy: 0.424 local terms energy: -106.905810 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -6.272 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -557.214641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214641 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.403 local terms energy: -175.428862 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.821 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -545.008400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008400 (E_RNA) where: Base-Base interactions energy: -364.514 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.087 local terms energy: -180.407690 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -56.465 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -547.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138249 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.240 local terms energy: -177.822070 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -495.287588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.287588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.287588 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.179 local terms energy: -154.997417 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -43.036 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -462.365080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.365080 (E_RNA) where: Base-Base interactions energy: -311.295 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.281 local terms energy: -150.789620 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.715 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -455.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215465 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.252 local terms energy: -154.567756 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.953 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -271.505056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.505056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.505056 (E_RNA) where: Base-Base interactions energy: -164.621 where: short stacking energy: -76.295 Base-Backbone interact. energy: 2.649 local terms energy: -109.533588 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -12.539 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -277.467732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.467732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.467732 (E_RNA) where: Base-Base interactions energy: -167.407 where: short stacking energy: -87.929 Base-Backbone interact. energy: -1.034 local terms energy: -109.027644 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -18.584 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -183.804510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804510 (E_RNA) where: Base-Base interactions energy: -73.380 where: short stacking energy: -56.087 Base-Backbone interact. energy: 1.574 local terms energy: -111.998631 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -13.467 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -152.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.583821 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -37.780 Base-Backbone interact. energy: 0.249 local terms energy: -103.878860 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: 0.663 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -559.672130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672130 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.115 local terms energy: -178.305413 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -534.742878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.742878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742878 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.576 local terms energy: -179.489228 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -533.762455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762455 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.804 local terms energy: -160.018232 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.026 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -499.691117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.691117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691117 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -145.806 Base-Backbone interact. energy: -1.225 local terms energy: -161.506212 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -41.706 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -510.493416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.493416 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.021 local terms energy: -178.110217 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.210 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -444.764842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764842 (E_RNA) where: Base-Base interactions energy: -292.065 where: short stacking energy: -129.204 Base-Backbone interact. energy: -1.274 local terms energy: -151.425705 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.127 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -265.901331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.901331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.901331 (E_RNA) where: Base-Base interactions energy: -138.889 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.406 local terms energy: -126.606253 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -12.239 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -300.177599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.177599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.177599 (E_RNA) where: Base-Base interactions energy: -182.089 where: short stacking energy: -85.061 Base-Backbone interact. energy: 0.681 local terms energy: -118.770014 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -20.113 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -170.585519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.585519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.585519 (E_RNA) where: Base-Base interactions energy: -75.382 where: short stacking energy: -64.788 Base-Backbone interact. energy: -1.396 local terms energy: -93.807240 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -2.053 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -166.560812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.560812 (E_RNA) where: Base-Base interactions energy: -71.386 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.022 local terms energy: -95.153611 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -3.405 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -562.605591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605591 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -161.398 Base-Backbone interact. energy: -1.262 local terms energy: -163.675622 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -51.357 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -554.055690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.055690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055690 (E_RNA) where: Base-Base interactions energy: -380.528 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.082 local terms energy: -173.445945 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -52.731 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -536.489472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.489472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489472 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.495 local terms energy: -172.053106 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.075 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -506.372114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.372114 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -163.929 Base-Backbone interact. energy: 0.080 local terms energy: -164.132460 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.946 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -489.026277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.026277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.026277 (E_RNA) where: Base-Base interactions energy: -320.159 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.726 local terms energy: -168.141056 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -46.874 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -405.392951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.392951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.392951 (E_RNA) where: Base-Base interactions energy: -273.209 where: short stacking energy: -126.583 Base-Backbone interact. energy: 0.595 local terms energy: -132.779422 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -34.496 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: 349 Temperature: 1.200000 Total energy: -278.938602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.938602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.938602 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -100.388 Base-Backbone interact. energy: 0.114 local terms energy: -121.186239 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -20.109 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -321.736873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.736873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.736873 (E_RNA) where: Base-Base interactions energy: -200.219 where: short stacking energy: -101.666 Base-Backbone interact. energy: -1.174 local terms energy: -120.343930 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -17.358 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -144.583381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.583381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.583381 (E_RNA) where: Base-Base interactions energy: -46.669 where: short stacking energy: -45.299 Base-Backbone interact. energy: 0.854 local terms energy: -98.767896 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -0.638 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -154.569201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.569201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.569201 (E_RNA) where: Base-Base interactions energy: -56.850 where: short stacking energy: -56.305 Base-Backbone interact. energy: 0.451 local terms energy: -98.169500 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -0.852 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -553.038434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038434 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.179 local terms energy: -170.602945 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -44.901 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -549.740261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740261 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.521 local terms energy: -183.737499 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -53.350 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -534.278672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.278672 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.151 local terms energy: -173.966620 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -55.702 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: 350 Temperature: 1.050000 Total energy: -516.832005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.832005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.832005 (E_RNA) where: Base-Base interactions energy: -353.678 where: short stacking energy: -154.492 Base-Backbone interact. energy: 1.744 local terms energy: -164.897804 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -47.972 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -473.375762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.375762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.375762 (E_RNA) where: Base-Base interactions energy: -318.832 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.178 local terms energy: -154.366195 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.629 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -415.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.111809 (E_RNA) where: Base-Base interactions energy: -270.450 where: short stacking energy: -121.656 Base-Backbone interact. energy: -0.135 local terms energy: -144.526355 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -33.228 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -337.115982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.115982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.115982 (E_RNA) where: Base-Base interactions energy: -208.760 where: short stacking energy: -96.930 Base-Backbone interact. energy: 2.475 local terms energy: -130.831090 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -24.757 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -270.916817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.916817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.916817 (E_RNA) where: Base-Base interactions energy: -146.815 where: short stacking energy: -84.098 Base-Backbone interact. energy: 0.105 local terms energy: -124.207365 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -13.108 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -156.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.275382 (E_RNA) where: Base-Base interactions energy: -61.283 where: short stacking energy: -48.511 Base-Backbone interact. energy: 1.166 local terms energy: -96.158265 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: 1.665 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -150.780761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.780761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.780761 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -49.500 Base-Backbone interact. energy: -0.547 local terms energy: -79.672088 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: 4.395 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: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -553.539018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.539018 (E_RNA) where: Base-Base interactions energy: -390.032 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.048 local terms energy: -163.459051 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -543.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784956 (E_RNA) where: Base-Base interactions energy: -353.546 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.808 local terms energy: -189.431479 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -51.021 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -536.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999439 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.114 local terms energy: -181.769663 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -56.425 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -532.049687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.049687 (E_RNA) where: Base-Base interactions energy: -353.972 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.170 local terms energy: -177.907276 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -489.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.183352 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -150.665 Base-Backbone interact. energy: 0.541 local terms energy: -155.477483 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -43.672 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -426.345919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.345919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.345919 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.213 local terms energy: -150.138869 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -19.205 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -344.504342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.504342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.504342 (E_RNA) where: Base-Base interactions energy: -218.623 where: short stacking energy: -106.342 Base-Backbone interact. energy: -1.027 local terms energy: -124.854147 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -21.965 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -275.122135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.122135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.122135 (E_RNA) where: Base-Base interactions energy: -169.340 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.605 local terms energy: -105.177041 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -11.494 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -168.907612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.907612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.907612 (E_RNA) where: Base-Base interactions energy: -68.541 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.654 local terms energy: -99.713306 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -1.942 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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -155.162003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.162003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.162003 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -54.357 Base-Backbone interact. energy: -0.902 local terms energy: -95.646091 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: 1.508 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -563.618585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618585 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.883 local terms energy: -181.664275 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -54.308 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: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -541.675751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.675751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675751 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -155.740 Base-Backbone interact. energy: 0.270 local terms energy: -175.389914 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.373 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -544.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285992 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.525 local terms energy: -160.964134 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -47.160 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -527.753201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753201 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.031 local terms energy: -159.779314 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -49.238 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -489.450765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.450765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450765 (E_RNA) where: Base-Base interactions energy: -332.193 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.622 local terms energy: -156.635091 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -40.303 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -435.742797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.742797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.742797 (E_RNA) where: Base-Base interactions energy: -280.996 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.055 local terms energy: -153.692056 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -38.305 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -332.042211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042211 (E_RNA) where: Base-Base interactions energy: -211.897 where: short stacking energy: -89.594 Base-Backbone interact. energy: -1.124 local terms energy: -119.021401 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -23.355 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -251.863209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.863209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.863209 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -77.271 Base-Backbone interact. energy: -0.582 local terms energy: -112.567034 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.437 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: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -175.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.356736 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -57.130 Base-Backbone interact. energy: -0.879 local terms energy: -111.925838 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -8.859 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -153.670836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.670836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.670836 (E_RNA) where: Base-Base interactions energy: -66.632 where: short stacking energy: -66.632 Base-Backbone interact. energy: 0.446 local terms energy: -87.485345 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -6.743 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -556.746655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746655 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.045 local terms energy: -174.211470 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -55.128 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -538.352056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352056 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.834 local terms energy: -167.172665 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.320 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -539.071664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071664 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.091 local terms energy: -177.816116 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -55.145 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -512.813788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.813788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813788 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.126 local terms energy: -158.985835 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.167 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -514.271633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.271633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271633 (E_RNA) where: Base-Base interactions energy: -347.974 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.130 local terms energy: -166.168259 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -421.355827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.355827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.355827 (E_RNA) where: Base-Base interactions energy: -289.816 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.156 local terms energy: -131.384240 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -34.362 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -393.722864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722864 (E_RNA) where: Base-Base interactions energy: -248.347 where: short stacking energy: -135.264 Base-Backbone interact. energy: -1.008 local terms energy: -144.368508 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -37.128 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -264.149743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.149743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.149743 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -81.087 Base-Backbone interact. energy: 0.113 local terms energy: -112.794568 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.929 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -277.168261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.168261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.168261 (E_RNA) where: Base-Base interactions energy: -163.832 where: short stacking energy: -91.383 Base-Backbone interact. energy: 1.121 local terms energy: -114.456974 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.767 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -152.876733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.876733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.876733 (E_RNA) where: Base-Base interactions energy: -52.618 where: short stacking energy: -44.168 Base-Backbone interact. energy: 0.389 local terms energy: -100.647198 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -5.539 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -567.123063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123063 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.258 local terms energy: -177.419788 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -25.205 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -545.959020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959020 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.677 local terms energy: -187.135324 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -54.437 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -534.851226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851226 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -156.372 Base-Backbone interact. energy: -1.248 local terms energy: -179.951563 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -506.237821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237821 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -161.005 Base-Backbone interact. energy: 0.601 local terms energy: -154.428741 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.568 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -519.873015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.873015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873015 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.268 local terms energy: -159.177450 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -52.744 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -437.755918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.755918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.755918 (E_RNA) where: Base-Base interactions energy: -280.805 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.612 local terms energy: -156.338762 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -37.891 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -379.035361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035361 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.357 local terms energy: -137.747856 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -30.443 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -205.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.418530 (E_RNA) where: Base-Base interactions energy: -111.623 where: short stacking energy: -69.986 Base-Backbone interact. energy: 1.989 local terms energy: -95.785213 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -9.160 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -295.467209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.467209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.467209 (E_RNA) where: Base-Base interactions energy: -169.836 where: short stacking energy: -81.946 Base-Backbone interact. energy: -1.197 local terms energy: -124.434167 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -19.317 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -154.375706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.375706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.375706 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -48.123 Base-Backbone interact. energy: -0.224 local terms energy: -104.872036 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -8.991 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -551.891445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891445 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.824 local terms energy: -179.160368 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -56.585 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -557.728627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728627 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.707 local terms energy: -175.843276 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -56.723 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -540.543276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.543276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.543276 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.036 local terms energy: -169.940166 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -53.193 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -523.497967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.497967 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.086 local terms energy: -157.612727 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -498.666852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666852 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.082 local terms energy: -169.853770 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -47.852 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -420.309754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.309754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.309754 (E_RNA) where: Base-Base interactions energy: -274.539 where: short stacking energy: -113.025 Base-Backbone interact. energy: -0.283 local terms energy: -145.488502 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -30.755 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -365.481752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.481752 (E_RNA) where: Base-Base interactions energy: -237.180 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.074 local terms energy: -128.227621 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -31.091 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -290.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.518795 (E_RNA) where: Base-Base interactions energy: -164.202 where: short stacking energy: -81.222 Base-Backbone interact. energy: -1.129 local terms energy: -125.187321 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -15.346 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -160.113125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.113125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.113125 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -49.408 Base-Backbone interact. energy: 1.248 local terms energy: -93.911422 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -10.159 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -158.116545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.116545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.116545 (E_RNA) where: Base-Base interactions energy: -78.171 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.626 local terms energy: -79.319462 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -7.843 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -558.324798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324798 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.242 local terms energy: -177.684245 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -53.944 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -560.863982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863982 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.115 local terms energy: -184.057305 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -54.231 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -543.748895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748895 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.447 local terms energy: -171.339456 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.438 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -517.087417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.087417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.087417 (E_RNA) where: Base-Base interactions energy: -352.614 where: short stacking energy: -159.406 Base-Backbone interact. energy: 0.030 local terms energy: -164.503358 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.615 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -497.524115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524115 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.239 local terms energy: -166.509302 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.838 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -399.810759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.810759 (E_RNA) where: Base-Base interactions energy: -253.184 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.134 local terms energy: -146.492425 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -33.755 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -382.411787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.411787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.411787 (E_RNA) where: Base-Base interactions energy: -244.891 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.484 local terms energy: -137.036697 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -26.781 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -246.751170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.751170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.751170 (E_RNA) where: Base-Base interactions energy: -147.075 where: short stacking energy: -78.011 Base-Backbone interact. energy: 0.850 local terms energy: -100.525623 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -11.289 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -173.205379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.205379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.205379 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -57.530 Base-Backbone interact. energy: 0.244 local terms energy: -109.344210 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -7.086 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -139.303234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.303234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.303234 (E_RNA) where: Base-Base interactions energy: -48.876 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.239 local terms energy: -90.188870 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -1.025 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -565.851452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851452 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.077 local terms energy: -185.378281 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -29.516 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -558.618356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618356 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.333 local terms energy: -181.020202 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -54.118 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -538.712934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.712934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712934 (E_RNA) where: Base-Base interactions energy: -358.451 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.068 local terms energy: -180.194040 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -56.082 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -510.447330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.447330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.447330 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.310 local terms energy: -158.895458 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -518.423854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.423854 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.143 local terms energy: -162.623567 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -54.895 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -418.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.694545 (E_RNA) where: Base-Base interactions energy: -292.116 where: short stacking energy: -128.168 Base-Backbone interact. energy: -0.198 local terms energy: -126.380605 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -33.128 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -387.380442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.380442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.380442 (E_RNA) where: Base-Base interactions energy: -253.488 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.661 local terms energy: -133.231537 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -28.804 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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -264.482991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.482991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.482991 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.758 local terms energy: -108.151150 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -12.242 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -219.596593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.596593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.596593 (E_RNA) where: Base-Base interactions energy: -114.547 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.286 local terms energy: -104.763690 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.297 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -143.767717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.767717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.767717 (E_RNA) where: Base-Base interactions energy: -47.891 where: short stacking energy: -45.762 Base-Backbone interact. energy: 0.763 local terms energy: -96.640282 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -4.329 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: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -562.258894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.258894 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -176.777 Base-Backbone interact. energy: -0.015 local terms energy: -187.324610 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -57.775 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -565.516972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.516972 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.896 local terms energy: -184.243763 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -54.463 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -527.173871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173871 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.328 local terms energy: -165.442018 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -54.068 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -515.141377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.141377 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.525 local terms energy: -155.599081 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -19.085 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -500.648316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.648316 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.217 local terms energy: -158.644554 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -47.867 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -426.333826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.333826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.333826 (E_RNA) where: Base-Base interactions energy: -283.711 where: short stacking energy: -126.336 Base-Backbone interact. energy: -2.005 local terms energy: -140.617107 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -28.247 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -391.771485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.771485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.771485 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.158 local terms energy: -138.834258 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -30.502 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -235.924881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.924881 (E_RNA) where: Base-Base interactions energy: -123.772 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.652 local terms energy: -111.501185 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -8.444 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -194.934117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.934117 (E_RNA) where: Base-Base interactions energy: -84.475 where: short stacking energy: -52.373 Base-Backbone interact. energy: -1.618 local terms energy: -108.840879 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: 4.870 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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -149.714035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.714035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.714035 (E_RNA) where: Base-Base interactions energy: -57.612 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.259 local terms energy: -91.843205 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -9.301 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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -580.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443649 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.941 local terms energy: -187.260016 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -56.056 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -544.368812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.368812 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.250 local terms energy: -165.029314 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -53.095 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -538.611713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611713 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.435 local terms energy: -174.680763 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -54.043 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -508.190812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190812 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -151.618 Base-Backbone interact. energy: 0.258 local terms energy: -171.502513 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.686 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -510.863871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.863871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863871 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.247 local terms energy: -151.768679 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -50.533 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -418.084334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.084334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.084334 (E_RNA) where: Base-Base interactions energy: -273.259 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.218 local terms energy: -144.607500 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -38.410 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -325.232861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.232861 (E_RNA) where: Base-Base interactions energy: -206.163 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.115 local terms energy: -118.955294 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -29.577 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -255.036329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.036329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.036329 (E_RNA) where: Base-Base interactions energy: -138.502 where: short stacking energy: -75.059 Base-Backbone interact. energy: 0.299 local terms energy: -116.834118 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.866 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -154.413967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.413967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.413967 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.487 local terms energy: -103.520227 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -0.911 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -141.193999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.193999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.193999 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -44.804 Base-Backbone interact. energy: 2.408 local terms energy: -98.155269 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -18.636 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -563.797839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.797839 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.600 local terms energy: -186.624783 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -54.420 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -558.904882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.904882 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -183.141 Base-Backbone interact. energy: -0.011 local terms energy: -175.225538 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -55.995 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -521.643181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643181 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -169.651 Base-Backbone interact. energy: -1.126 local terms energy: -162.578084 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -52.305 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -521.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093028 (E_RNA) where: Base-Base interactions energy: -351.514 where: short stacking energy: -152.740 Base-Backbone interact. energy: 3.246 local terms energy: -172.825208 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -47.354 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -507.130911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130911 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.202 local terms energy: -167.930443 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -51.305 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -419.106003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.106003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.106003 (E_RNA) where: Base-Base interactions energy: -257.476 where: short stacking energy: -117.490 Base-Backbone interact. energy: -1.644 local terms energy: -159.985461 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -39.744 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -331.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.606975 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -106.315 Base-Backbone interact. energy: -1.189 local terms energy: -113.095114 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -20.000 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -245.632092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.632092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.632092 (E_RNA) where: Base-Base interactions energy: -139.804 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.367 local terms energy: -105.460703 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -21.729 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -151.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.241639 (E_RNA) where: Base-Base interactions energy: -58.453 where: short stacking energy: -58.453 Base-Backbone interact. energy: -0.403 local terms energy: -92.386421 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -3.699 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -153.056244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.056244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.056244 (E_RNA) where: Base-Base interactions energy: -59.886 where: short stacking energy: -37.813 Base-Backbone interact. energy: 0.829 local terms energy: -94.000166 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: 3.016 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -563.395426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.395426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395426 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.023 local terms energy: -185.904542 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -55.745 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -554.642711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.642711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642711 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -174.745 Base-Backbone interact. energy: -1.254 local terms energy: -172.279214 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -54.115 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -520.112151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.112151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112151 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.718 local terms energy: -174.621746 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.960 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -489.544320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.544320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544320 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.023 local terms energy: -156.978273 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -19.819 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -482.332698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.332698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.332698 (E_RNA) where: Base-Base interactions energy: -329.818 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.441 local terms energy: -152.073978 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -44.554 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -426.409658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.409658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.409658 (E_RNA) where: Base-Base interactions energy: -284.662 where: short stacking energy: -130.478 Base-Backbone interact. energy: -1.302 local terms energy: -140.445035 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -37.002 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -353.786582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.786582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.786582 (E_RNA) where: Base-Base interactions energy: -222.957 where: short stacking energy: -102.546 Base-Backbone interact. energy: -0.410 local terms energy: -130.419652 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -22.374 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -257.896836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.896836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.896836 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.256 local terms energy: -116.375787 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -14.745 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -161.900155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.900155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.900155 (E_RNA) where: Base-Base interactions energy: -56.440 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.369 local terms energy: -105.091338 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -17.862 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -147.888064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.888064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.888064 (E_RNA) where: Base-Base interactions energy: -64.457 where: short stacking energy: -57.605 Base-Backbone interact. energy: 0.924 local terms energy: -84.354479 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: 3.201 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -550.133227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133227 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.006 local terms energy: -184.874147 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -57.371 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -561.825542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825542 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -172.974 Base-Backbone interact. energy: 0.244 local terms energy: -194.828456 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -27.283 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -516.798939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798939 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -161.525 Base-Backbone interact. energy: 2.880 local terms energy: -171.542654 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.555 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -491.076301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.076301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.076301 (E_RNA) where: Base-Base interactions energy: -329.374 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.101 local terms energy: -161.600672 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.165 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -476.906288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.906288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906288 (E_RNA) where: Base-Base interactions energy: -307.983 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.286 local terms energy: -168.637561 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -447.965789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.965789 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.094 local terms energy: -140.378479 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -46.484 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -354.881734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.881734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.881734 (E_RNA) where: Base-Base interactions energy: -210.056 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.422 local terms energy: -144.403944 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -24.904 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -220.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.319419 (E_RNA) where: Base-Base interactions energy: -105.422 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.447 local terms energy: -114.450742 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -7.563 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -148.072029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.072029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.072029 (E_RNA) where: Base-Base interactions energy: -51.870 where: short stacking energy: -39.850 Base-Backbone interact. energy: -0.293 local terms energy: -95.909797 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -156.291579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.291579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.291579 (E_RNA) where: Base-Base interactions energy: -51.878 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.080 local terms energy: -104.333832 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -2.518 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -558.890626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.890626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890626 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.111 local terms energy: -174.918390 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -54.813 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -549.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695758 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.396 local terms energy: -185.010120 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -26.690 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -524.801009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.801009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801009 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -155.528 Base-Backbone interact. energy: 0.946 local terms energy: -165.688144 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.349 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -508.190939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190939 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.971 local terms energy: -165.339243 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -47.639 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -513.280779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280779 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -165.690 Base-Backbone interact. energy: -1.410 local terms energy: -172.766202 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -53.791 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -429.161169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.161169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.161169 (E_RNA) where: Base-Base interactions energy: -284.051 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.277 local terms energy: -144.833492 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -356.854680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854680 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -105.253 Base-Backbone interact. energy: -0.604 local terms energy: -118.967719 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -21.387 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -222.195542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.195542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.195542 (E_RNA) where: Base-Base interactions energy: -123.331 where: short stacking energy: -64.692 Base-Backbone interact. energy: 1.323 local terms energy: -100.187617 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -8.586 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: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -153.059553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.059553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.059553 (E_RNA) where: Base-Base interactions energy: -63.106 where: short stacking energy: -48.445 Base-Backbone interact. energy: 1.351 local terms energy: -91.305371 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: 4.519 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -151.541899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.541899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.541899 (E_RNA) where: Base-Base interactions energy: -58.185 where: short stacking energy: -55.949 Base-Backbone interact. energy: 0.304 local terms energy: -93.660630 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -8.018 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -558.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660945 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -174.813 Base-Backbone interact. energy: 0.502 local terms energy: -177.764647 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -53.262 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -566.882662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882662 (E_RNA) where: Base-Base interactions energy: -384.748 where: short stacking energy: -170.851 Base-Backbone interact. energy: 0.415 local terms energy: -182.549677 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -55.616 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -532.339528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.339528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.339528 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.096 local terms energy: -168.131630 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -511.252145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.252145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.252145 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.543 local terms energy: -163.409336 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.405 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -500.238260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.238260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238260 (E_RNA) where: Base-Base interactions energy: -336.055 where: short stacking energy: -158.087 Base-Backbone interact. energy: 0.153 local terms energy: -164.336120 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.357 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -409.024246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.024246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.024246 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.044 local terms energy: -151.314225 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.590 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: 364 Temperature: 1.200000 Total energy: -302.444649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444649 (E_RNA) where: Base-Base interactions energy: -180.605 where: short stacking energy: -91.694 Base-Backbone interact. energy: -1.253 local terms energy: -120.586261 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -23.189 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -243.916522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.916522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.916522 (E_RNA) where: Base-Base interactions energy: -122.623 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.954 local terms energy: -120.339144 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -14.827 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -155.989407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.989407 (E_RNA) where: Base-Base interactions energy: -69.284 where: short stacking energy: -44.052 Base-Backbone interact. energy: -1.351 local terms energy: -85.354979 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -0.406 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -147.326765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.326765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.326765 (E_RNA) where: Base-Base interactions energy: -56.984 where: short stacking energy: -44.555 Base-Backbone interact. energy: 0.590 local terms energy: -90.932657 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: 4.354 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -567.975847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975847 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.024 local terms energy: -183.549228 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -58.230 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -549.147555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.147555 (E_RNA) where: Base-Base interactions energy: -384.187 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.267 local terms energy: -164.693688 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.223 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: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -539.670643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.670643 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.019 local terms energy: -170.755649 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -53.333 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -507.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.857701 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.220 local terms energy: -159.639879 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -493.655442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.655442 (E_RNA) where: Base-Base interactions energy: -329.581 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.366 local terms energy: -163.708167 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -42.648 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -423.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.899688 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.336 local terms energy: -154.659360 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -39.967 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -372.458341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.458341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.458341 (E_RNA) where: Base-Base interactions energy: -237.411 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.180 local terms energy: -134.866658 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -30.866 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -230.147312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147312 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -67.124 Base-Backbone interact. energy: 2.139 local terms energy: -95.996976 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -3.811 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -204.395993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.395993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.395993 (E_RNA) where: Base-Base interactions energy: -98.869 where: short stacking energy: -61.538 Base-Backbone interact. energy: 2.164 local terms energy: -107.690505 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -149.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.295220 (E_RNA) where: Base-Base interactions energy: -65.800 where: short stacking energy: -63.458 Base-Backbone interact. energy: 0.877 local terms energy: -84.372653 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -5.403 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -575.453645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453645 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.010 local terms energy: -182.744629 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -57.707 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -546.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335410 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.894 local terms energy: -174.328403 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.202 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -533.267705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267705 (E_RNA) where: Base-Base interactions energy: -359.328 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.699 local terms energy: -173.240835 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -55.136 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -513.689951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.689951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689951 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -150.248 Base-Backbone interact. energy: -1.328 local terms energy: -168.259098 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -485.299075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299075 (E_RNA) where: Base-Base interactions energy: -331.294 where: short stacking energy: -142.568 Base-Backbone interact. energy: 1.089 local terms energy: -155.094499 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.236 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -399.715145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715145 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.438 local terms energy: -137.884064 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -32.971 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -358.965783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.965783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.965783 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.012 local terms energy: -127.425180 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -23.024 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -263.457664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.457664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.457664 (E_RNA) where: Base-Base interactions energy: -150.168 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.386 local terms energy: -112.904214 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -10.195 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -162.164007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.164007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.164007 (E_RNA) where: Base-Base interactions energy: -50.354 where: short stacking energy: -44.096 Base-Backbone interact. energy: -0.767 local terms energy: -111.042849 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -8.462 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -167.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.875034 (E_RNA) where: Base-Base interactions energy: -77.138 where: short stacking energy: -51.229 Base-Backbone interact. energy: -0.140 local terms energy: -90.597370 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -7.618 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -556.828637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828637 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.071 local terms energy: -171.884931 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.438 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -545.382150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.382150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382150 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.181 local terms energy: -173.863950 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -526.183447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.183447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.183447 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -167.084 Base-Backbone interact. energy: 0.088 local terms energy: -162.658369 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.561 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: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -509.907408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.907408 (E_RNA) where: Base-Base interactions energy: -349.062 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.125 local terms energy: -160.720480 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -519.443106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.443106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.443106 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.150 local terms energy: -167.723818 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.473 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: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -413.827191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.827191 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.620 local terms energy: -150.866646 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.502 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -388.954526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.954526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.954526 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.122 local terms energy: -139.534683 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -28.497 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -255.429432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.429432 (E_RNA) where: Base-Base interactions energy: -143.358 where: short stacking energy: -80.527 Base-Backbone interact. energy: 0.513 local terms energy: -112.583969 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -153.882262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.882262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.882262 (E_RNA) where: Base-Base interactions energy: -63.129 where: short stacking energy: -46.851 Base-Backbone interact. energy: 0.563 local terms energy: -91.316218 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: 2.937 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -158.953434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.953434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.953434 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -46.965 Base-Backbone interact. energy: -0.522 local terms energy: -109.492513 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -0.795 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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -553.733286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733286 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.150 local terms energy: -180.315517 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -53.095 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -552.448438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448438 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.805 local terms energy: -186.486644 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -58.583 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -529.078645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.078645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078645 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.134 local terms energy: -164.094971 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -521.419978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.419978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419978 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.135 local terms energy: -172.094011 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -56.394 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -493.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.256293 (E_RNA) where: Base-Base interactions energy: -341.637 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.929 local terms energy: -150.690682 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -45.981 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -417.653953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.653953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.653953 (E_RNA) where: Base-Base interactions energy: -272.185 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.038 local terms energy: -145.430740 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -33.854 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: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -319.760270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.760270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.760270 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.134 local terms energy: -110.848615 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -29.297 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -242.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.494898 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.252 local terms energy: -117.806982 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -11.093 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -160.938126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.938126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.938126 (E_RNA) where: Base-Base interactions energy: -48.737 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.352 local terms energy: -111.849397 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -164.804326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.804326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.804326 (E_RNA) where: Base-Base interactions energy: -70.668 where: short stacking energy: -62.494 Base-Backbone interact. energy: 0.972 local terms energy: -95.108658 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -9.702 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -566.717339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717339 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -185.842 Base-Backbone interact. energy: -0.180 local terms energy: -180.651965 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -52.474 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -548.349181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.349181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349181 (E_RNA) where: Base-Base interactions energy: -361.991 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.173 local terms energy: -186.185004 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -23.445 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -537.034190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.034190 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.093 local terms energy: -170.354584 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -52.042 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -525.021156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.021156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021156 (E_RNA) where: Base-Base interactions energy: -359.723 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.284 local terms energy: -165.014302 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.728 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -509.752670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.752670 (E_RNA) where: Base-Base interactions energy: -346.937 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.525 local terms energy: -162.290943 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.117 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -426.817198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.817198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817198 (E_RNA) where: Base-Base interactions energy: -295.075 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.897 local terms energy: -130.845371 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -34.166 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: 369 Temperature: 1.200000 Total energy: -314.510684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.510684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.510684 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -95.711 Base-Backbone interact. energy: 1.369 local terms energy: -126.558343 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -19.650 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -238.112418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.112418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112418 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.251 local terms energy: -110.906885 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -13.605 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -162.482588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.482588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.482588 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -43.526 Base-Backbone interact. energy: 2.693 local terms energy: -93.405901 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: 3.695 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -172.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.762879 (E_RNA) where: Base-Base interactions energy: -58.715 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.614 local terms energy: -113.433686 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -4.938 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -558.074872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074872 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.322 local terms energy: -185.514234 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.320 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -554.219637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219637 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.938 local terms energy: -174.656860 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -55.913 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -540.891123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891123 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -166.069 Base-Backbone interact. energy: 0.220 local terms energy: -174.039730 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -53.676 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -530.427414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.427414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427414 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.713 local terms energy: -168.367363 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.157 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -492.472826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.472826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.472826 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.658 local terms energy: -162.353183 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -43.951 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -414.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.279247 (E_RNA) where: Base-Base interactions energy: -275.442 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.471 local terms energy: -138.366583 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -31.703 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: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -330.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.237163 (E_RNA) where: Base-Base interactions energy: -198.917 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.556 local terms energy: -130.763903 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.175 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -220.879836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.879836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.879836 (E_RNA) where: Base-Base interactions energy: -94.429 where: short stacking energy: -59.997 Base-Backbone interact. energy: -0.315 local terms energy: -126.136712 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -14.145 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -158.952041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.952041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.952041 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -45.321 Base-Backbone interact. energy: -0.358 local terms energy: -104.000943 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 1.172 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -147.790042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.790042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.790042 (E_RNA) where: Base-Base interactions energy: -54.423 where: short stacking energy: -44.728 Base-Backbone interact. energy: -0.100 local terms energy: -93.266975 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: 0.218 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -548.775341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775341 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.973 local terms energy: -167.733214 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -45.374 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -553.988390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988390 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.041 local terms energy: -183.220391 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -53.097 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -535.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188054 (E_RNA) where: Base-Base interactions energy: -361.385 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.114 local terms energy: -173.689638 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -56.134 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -510.098096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.098096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.098096 (E_RNA) where: Base-Base interactions energy: -345.221 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.139 local terms energy: -164.737697 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.357 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: 371 Temperature: 1.100000 Total energy: -514.377247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.377247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377247 (E_RNA) where: Base-Base interactions energy: -357.013 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.011 local terms energy: -157.353168 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -400.497401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.497401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.497401 (E_RNA) where: Base-Base interactions energy: -256.796 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.210 local terms energy: -143.491319 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.870 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -327.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.338088 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.422 local terms energy: -135.270663 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -27.447 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -210.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.355319 (E_RNA) where: Base-Base interactions energy: -99.757 where: short stacking energy: -61.154 Base-Backbone interact. energy: -0.968 local terms energy: -109.630811 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -1.902 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -164.440063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.440063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.440063 (E_RNA) where: Base-Base interactions energy: -68.151 where: short stacking energy: -51.639 Base-Backbone interact. energy: -1.127 local terms energy: -95.161981 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -2.099 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -147.567056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.567056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.567056 (E_RNA) where: Base-Base interactions energy: -50.713 where: short stacking energy: -47.082 Base-Backbone interact. energy: 0.245 local terms energy: -97.098781 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -4.894 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -557.217628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217628 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.162 local terms energy: -176.815178 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.983 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -561.392241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392241 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -181.453 Base-Backbone interact. energy: -0.519 local terms energy: -177.572205 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -30.715 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -546.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816886 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.023 local terms energy: -175.764052 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -495.529969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.529969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.529969 (E_RNA) where: Base-Base interactions energy: -330.867 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.226 local terms energy: -164.437099 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.143 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: 372 Temperature: 1.100000 Total energy: -474.461347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.461347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.461347 (E_RNA) where: Base-Base interactions energy: -315.942 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.073 local terms energy: -158.592884 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -44.054 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -417.555189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.555189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.555189 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -133.007 Base-Backbone interact. energy: -0.057 local terms energy: -151.335864 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -41.692 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -311.720842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.720842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720842 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -95.386 Base-Backbone interact. energy: -0.410 local terms energy: -114.334306 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.054 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -196.566310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.566310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.566310 (E_RNA) where: Base-Base interactions energy: -93.839 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.914 local terms energy: -101.813370 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -10.118 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -167.414744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.414744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.414744 (E_RNA) where: Base-Base interactions energy: -70.726 where: short stacking energy: -42.430 Base-Backbone interact. energy: 0.889 local terms energy: -97.578546 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: 5.420 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -149.165193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.165193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.165193 (E_RNA) where: Base-Base interactions energy: -55.393 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.169 local terms energy: -93.602372 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -16.543 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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -563.477244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477244 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -169.221 Base-Backbone interact. energy: -1.678 local terms energy: -177.569177 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -50.115 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -557.516740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516740 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.007 local terms energy: -174.087858 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -543.551326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551326 (E_RNA) where: Base-Base interactions energy: -351.459 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.471 local terms energy: -191.620882 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -52.672 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -521.814510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814510 (E_RNA) where: Base-Base interactions energy: -347.157 where: short stacking energy: -158.422 Base-Backbone interact. energy: 0.367 local terms energy: -175.024464 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -53.363 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: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -509.889027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.889027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889027 (E_RNA) where: Base-Base interactions energy: -346.002 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.058 local terms energy: -163.828490 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.393 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -422.560007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.560007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.560007 (E_RNA) where: Base-Base interactions energy: -268.976 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.666 local terms energy: -152.918778 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -33.086 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -323.006548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.006548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006548 (E_RNA) where: Base-Base interactions energy: -207.455 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.061 local terms energy: -115.490644 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -19.655 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -183.519870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.519870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.519870 (E_RNA) where: Base-Base interactions energy: -82.449 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.290 local terms energy: -100.780533 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -2.977 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -162.957353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.957353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957353 (E_RNA) where: Base-Base interactions energy: -61.370 where: short stacking energy: -56.352 Base-Backbone interact. energy: 1.077 local terms energy: -102.663834 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -0.482 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -148.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.944421 (E_RNA) where: Base-Base interactions energy: -50.541 where: short stacking energy: -46.110 Base-Backbone interact. energy: -0.479 local terms energy: -97.924566 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.590 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -562.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170676 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -180.071 Base-Backbone interact. energy: -0.456 local terms energy: -171.117645 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -569.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021292 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -175.347 Base-Backbone interact. energy: -0.816 local terms energy: -183.554843 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -54.723 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -531.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505115 (E_RNA) where: Base-Base interactions energy: -352.259 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.163 local terms energy: -179.083722 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -24.649 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -510.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151501 (E_RNA) where: Base-Base interactions energy: -341.012 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.067 local terms energy: -169.071933 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.695 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: 374 Temperature: 1.100000 Total energy: -518.366035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366035 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.060 local terms energy: -165.118607 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.754 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -425.281911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.281911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.281911 (E_RNA) where: Base-Base interactions energy: -270.059 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.555 local terms energy: -154.668578 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.897 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -298.830491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.830491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830491 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.522 local terms energy: -120.622176 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -18.325 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -174.600129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.600129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.600129 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -59.470 Base-Backbone interact. energy: 0.491 local terms energy: -111.169699 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -0.169 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -156.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.928199 (E_RNA) where: Base-Base interactions energy: -65.987 where: short stacking energy: -61.612 Base-Backbone interact. energy: 0.455 local terms energy: -91.396520 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -4.894 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -164.849265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.849265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.849265 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -43.636 Base-Backbone interact. energy: 2.110 local terms energy: -80.304646 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 9.320 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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -558.006199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006199 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.039 local terms energy: -176.278753 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -53.106 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -547.875905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875905 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.098 local terms energy: -168.452520 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -51.946 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -531.174102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.174102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174102 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.208 local terms energy: -176.484234 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -521.998780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.998780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998780 (E_RNA) where: Base-Base interactions energy: -349.551 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.067 local terms energy: -172.380668 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.314 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -499.439324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.439324 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.302 local terms energy: -176.112970 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.005 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -413.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844486 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.732 local terms energy: -150.424096 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -34.465 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -320.512922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.512922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.512922 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.311 local terms energy: -128.843570 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -23.136 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -157.429792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.429792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.429792 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -53.556 Base-Backbone interact. energy: -1.399 local terms energy: -102.482209 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -5.608 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -151.996992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.996992 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.960 local terms energy: -91.231401 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -0.201 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -142.510223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.510223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.510223 (E_RNA) where: Base-Base interactions energy: -56.898 where: short stacking energy: -50.127 Base-Backbone interact. energy: 0.086 local terms energy: -85.698050 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: 8.770 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -569.754180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754180 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.360 local terms energy: -188.582500 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -52.773 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -548.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.894246 (E_RNA) where: Base-Base interactions energy: -372.081 where: short stacking energy: -184.933 Base-Backbone interact. energy: -0.008 local terms energy: -176.805616 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -52.548 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -525.558803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.558803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.558803 (E_RNA) where: Base-Base interactions energy: -353.501 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.675 local terms energy: -171.383119 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.772 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -524.597845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.597845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597845 (E_RNA) where: Base-Base interactions energy: -357.461 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.682 local terms energy: -166.454852 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.503 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -498.678620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.678620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678620 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.028 local terms energy: -168.609363 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -50.109 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -411.183930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.183930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.183930 (E_RNA) where: Base-Base interactions energy: -254.243 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.130 local terms energy: -156.810668 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -40.154 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -288.983850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.983850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.983850 (E_RNA) where: Base-Base interactions energy: -158.193 where: short stacking energy: -82.696 Base-Backbone interact. energy: -0.213 local terms energy: -130.577705 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -20.178 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -172.482155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.482155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.482155 (E_RNA) where: Base-Base interactions energy: -50.802 where: short stacking energy: -49.831 Base-Backbone interact. energy: -0.310 local terms energy: -121.370276 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -5.697 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -171.300138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.300138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.300138 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -56.553 Base-Backbone interact. energy: -1.143 local terms energy: -107.895346 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -14.805 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -157.953772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.953772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.953772 (E_RNA) where: Base-Base interactions energy: -58.864 where: short stacking energy: -46.409 Base-Backbone interact. energy: -0.100 local terms energy: -98.989461 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -6.002 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -558.503178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503178 (E_RNA) where: Base-Base interactions energy: -377.723 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.631 local terms energy: -180.149182 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -53.614 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: 377 Temperature: 0.950000 Total energy: -563.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808201 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.722 local terms energy: -182.095470 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -25.730 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -554.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007363 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.152 local terms energy: -172.844683 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -53.621 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -518.442962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442962 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.708 local terms energy: -160.519772 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.892 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -484.814428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.814428 (E_RNA) where: Base-Base interactions energy: -320.402 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.169 local terms energy: -164.243134 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -43.800 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -441.678964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.678964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.678964 (E_RNA) where: Base-Base interactions energy: -288.746 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.378 local terms energy: -152.554531 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -46.047 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -313.339266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.339266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.339266 (E_RNA) where: Base-Base interactions energy: -194.612 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.505 local terms energy: -118.222686 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -13.725 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -163.637425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.637425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.637425 (E_RNA) where: Base-Base interactions energy: -72.803 where: short stacking energy: -67.981 Base-Backbone interact. energy: 1.772 local terms energy: -92.606681 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -7.665 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -172.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.566301 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -40.210 Base-Backbone interact. energy: -1.195 local terms energy: -112.940977 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -161.433076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.433076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.433076 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.035 local terms energy: -95.902906 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -0.563 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -561.450470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450470 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.620 local terms energy: -179.872475 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.015 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: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -554.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892595 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -179.869 Base-Backbone interact. energy: -0.847 local terms energy: -172.869209 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -51.708 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -543.807189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807189 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.019 local terms energy: -186.090856 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -56.657 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -540.203152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203152 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.145 local terms energy: -175.540814 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -57.981 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -507.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399839 (E_RNA) where: Base-Base interactions energy: -347.376 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.137 local terms energy: -159.886927 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.280 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -402.359411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.359411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.359411 (E_RNA) where: Base-Base interactions energy: -255.754 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.608 local terms energy: -145.996984 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -33.289 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -292.714140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.714140 (E_RNA) where: Base-Base interactions energy: -169.597 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.052 local terms energy: -123.065012 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -25.444 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -174.991792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.991792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.991792 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.722 local terms energy: -112.384520 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -9.978 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -153.212182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.212182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.212182 (E_RNA) where: Base-Base interactions energy: -59.939 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.156 local terms energy: -93.117905 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: 3.540 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -151.717960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.717960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.717960 (E_RNA) where: Base-Base interactions energy: -61.220 where: short stacking energy: -52.942 Base-Backbone interact. energy: 0.798 local terms energy: -91.295616 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: 1.916 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -553.490040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490040 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -163.086 Base-Backbone interact. energy: -2.256 local terms energy: -175.527577 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.025 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: 379 Temperature: 0.950000 Total energy: -548.168784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.168784 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.653 local terms energy: -178.454951 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -53.032 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -543.372241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.372241 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.789 local terms energy: -168.368418 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -47.307 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -545.727562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.727562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.727562 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.042 local terms energy: -168.638630 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.810 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -517.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767561 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -164.658 Base-Backbone interact. energy: 0.227 local terms energy: -163.178591 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -51.741 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -423.903497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.903497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.903497 (E_RNA) where: Base-Base interactions energy: -282.577 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.854 local terms energy: -140.472145 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -37.942 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -303.419184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.419184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.419184 (E_RNA) where: Base-Base interactions energy: -184.128 where: short stacking energy: -100.529 Base-Backbone interact. energy: -1.560 local terms energy: -117.731079 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -18.865 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -187.568386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568386 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.917 local terms energy: -105.019379 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: 0.034 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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -180.892683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.892683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.892683 (E_RNA) where: Base-Base interactions energy: -85.554 where: short stacking energy: -64.140 Base-Backbone interact. energy: 0.580 local terms energy: -95.919077 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -5.243 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -160.227477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.227477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.227477 (E_RNA) where: Base-Base interactions energy: -57.384 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.488 local terms energy: -102.354678 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -0.268 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -565.403338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403338 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.478 local terms energy: -184.710274 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -56.903 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -555.155874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155874 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.272 local terms energy: -174.749721 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -53.659 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -539.654434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654434 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.299 local terms energy: -166.922650 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -531.607481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.607481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607481 (E_RNA) where: Base-Base interactions energy: -371.757 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.154 local terms energy: -159.695822 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.761 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -490.199841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199841 (E_RNA) where: Base-Base interactions energy: -333.602 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.115 local terms energy: -156.482802 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -51.275 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -437.155707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.155707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.155707 (E_RNA) where: Base-Base interactions energy: -283.074 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.101 local terms energy: -153.981231 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -47.571 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -341.789359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.789359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.789359 (E_RNA) where: Base-Base interactions energy: -211.830 where: short stacking energy: -97.489 Base-Backbone interact. energy: 0.218 local terms energy: -130.177319 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -23.733 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -191.269364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.269364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.269364 (E_RNA) where: Base-Base interactions energy: -88.275 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.997 local terms energy: -101.997853 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -18.668 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -157.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.814893 (E_RNA) where: Base-Base interactions energy: -47.656 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.494 local terms energy: -109.665096 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: 4.099 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -154.088339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.088339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.088339 (E_RNA) where: Base-Base interactions energy: -59.563 where: short stacking energy: -39.975 Base-Backbone interact. energy: 0.175 local terms energy: -94.700306 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 2.598 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -564.875022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875022 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -179.885 Base-Backbone interact. energy: -1.213 local terms energy: -186.778830 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -55.021 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -549.593713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593713 (E_RNA) where: Base-Base interactions energy: -386.168 where: short stacking energy: -172.259 Base-Backbone interact. energy: 0.606 local terms energy: -164.032120 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -20.757 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -544.875400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.875400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875400 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.130 local terms energy: -168.673699 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -54.428 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -503.732583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.732583 (E_RNA) where: Base-Base interactions energy: -333.767 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.048 local terms energy: -169.918369 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.077 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -497.157561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.157561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.157561 (E_RNA) where: Base-Base interactions energy: -336.595 where: short stacking energy: -145.704 Base-Backbone interact. energy: 0.313 local terms energy: -160.875199 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.825 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -425.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.900005 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.182 local terms energy: -158.448208 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.827 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: 381 Temperature: 1.200000 Total energy: -335.506508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506508 (E_RNA) where: Base-Base interactions energy: -209.697 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.312 local terms energy: -125.497867 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -16.680 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -228.057948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.057948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.057948 (E_RNA) where: Base-Base interactions energy: -126.592 where: short stacking energy: -78.835 Base-Backbone interact. energy: 1.325 local terms energy: -102.790290 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -17.001 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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -158.959528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.959528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.959528 (E_RNA) where: Base-Base interactions energy: -46.730 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.457 local terms energy: -111.772780 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -7.877 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -150.808112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.808112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.808112 (E_RNA) where: Base-Base interactions energy: -55.332 where: short stacking energy: -37.954 Base-Backbone interact. energy: -1.191 local terms energy: -94.285448 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: 5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -567.601835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601835 (E_RNA) where: Base-Base interactions energy: -376.544 where: short stacking energy: -172.161 Base-Backbone interact. energy: -1.927 local terms energy: -189.130746 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -556.709490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709490 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.266 local terms energy: -173.069409 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -551.861617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.861617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861617 (E_RNA) where: Base-Base interactions energy: -360.722 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.468 local terms energy: -190.671614 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -56.293 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -523.206667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206667 (E_RNA) where: Base-Base interactions energy: -366.279 where: short stacking energy: -163.219 Base-Backbone interact. energy: -1.271 local terms energy: -155.656355 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.132 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -521.852062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.852062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.852062 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.327 local terms energy: -165.467330 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.932 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -431.670270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.670270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.670270 (E_RNA) where: Base-Base interactions energy: -283.783 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.656 local terms energy: -147.230893 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.756 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -329.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.387631 (E_RNA) where: Base-Base interactions energy: -197.755 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.715 local terms energy: -130.917390 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -24.616 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -213.706285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.706285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.706285 (E_RNA) where: Base-Base interactions energy: -104.650 where: short stacking energy: -72.021 Base-Backbone interact. energy: 0.007 local terms energy: -109.063627 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -10.874 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -171.249823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.249823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.249823 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.290 local terms energy: -99.225437 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -8.064 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -139.604322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.604322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.604322 (E_RNA) where: Base-Base interactions energy: -48.208 where: short stacking energy: -45.266 Base-Backbone interact. energy: 0.769 local terms energy: -92.165929 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: 6.520 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -561.580460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.580460 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.056 local terms energy: -177.819546 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -58.178 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: 383 Temperature: 0.950000 Total energy: -557.828459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828459 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.253 local terms energy: -175.093354 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -57.408 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -545.324892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324892 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.012 local terms energy: -162.437587 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -22.085 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -524.934213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.934213 (E_RNA) where: Base-Base interactions energy: -349.572 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.188 local terms energy: -175.174250 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -54.951 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -510.667450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667450 (E_RNA) where: Base-Base interactions energy: -348.970 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.408 local terms energy: -161.289595 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -53.257 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: 383 Temperature: 1.150000 Total energy: -428.113081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.113081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.113081 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.085 local terms energy: -157.722640 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.898 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -296.443659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.443659 (E_RNA) where: Base-Base interactions energy: -168.506 where: short stacking energy: -78.293 Base-Backbone interact. energy: -0.315 local terms energy: -127.623339 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.563 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -209.644964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.644964 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -67.137 Base-Backbone interact. energy: -0.632 local terms energy: -105.014018 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -5.281 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -161.771934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.771934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.771934 (E_RNA) where: Base-Base interactions energy: -60.658 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.380 local terms energy: -100.733294 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -171.440363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.440363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.440363 (E_RNA) where: Base-Base interactions energy: -91.874 where: short stacking energy: -65.409 Base-Backbone interact. energy: -1.013 local terms energy: -78.553860 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -2.508 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -577.542543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542543 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.747 local terms energy: -186.717139 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -57.837 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: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -564.158203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158203 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.056 local terms energy: -178.791546 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -55.961 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -554.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525297 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -184.566 Base-Backbone interact. energy: 0.000 local terms energy: -171.318766 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -57.232 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -530.733359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.733359 (E_RNA) where: Base-Base interactions energy: -358.616 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.460 local terms energy: -171.657205 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.724 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -516.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325216 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.176 local terms energy: -153.680687 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -44.942 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -428.194849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194849 (E_RNA) where: Base-Base interactions energy: -280.089 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.207 local terms energy: -147.899161 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -34.726 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -254.719082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.719082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.719082 (E_RNA) where: Base-Base interactions energy: -134.575 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.480 local terms energy: -119.664216 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -13.246 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -256.580936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.580936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.580936 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -62.034 Base-Backbone interact. energy: 1.237 local terms energy: -123.829116 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -13.806 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -195.767287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.767287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.767287 (E_RNA) where: Base-Base interactions energy: -104.324 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.295 local terms energy: -91.147664 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 2.798 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -169.822925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822925 (E_RNA) where: Base-Base interactions energy: -76.453 where: short stacking energy: -58.702 Base-Backbone interact. energy: 0.497 local terms energy: -93.867392 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -7.301 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -563.214235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.214235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.214235 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -179.841 Base-Backbone interact. energy: -0.063 local terms energy: -185.412207 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -59.429 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: 385 Temperature: 0.950000 Total energy: -548.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661885 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.169 local terms energy: -168.767706 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -56.993 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -524.403557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403557 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.245 local terms energy: -173.429493 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.475 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -535.492629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492629 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.551 local terms energy: -177.883866 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -54.671 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -501.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.017152 (E_RNA) where: Base-Base interactions energy: -334.431 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.642 local terms energy: -165.943899 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -45.612 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -427.820727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.820727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.820727 (E_RNA) where: Base-Base interactions energy: -280.110 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.035 local terms energy: -147.675904 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -35.123 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -264.011222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.011222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.011222 (E_RNA) where: Base-Base interactions energy: -128.668 where: short stacking energy: -79.394 Base-Backbone interact. energy: -0.514 local terms energy: -134.828675 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -21.993 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -188.276428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.276428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.276428 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.704 local terms energy: -106.294568 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -3.185 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -296.450802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.450802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.450802 (E_RNA) where: Base-Base interactions energy: -173.653 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.156 local terms energy: -122.641737 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -25.088 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -148.167133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.167133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.167133 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -44.391 Base-Backbone interact. energy: 0.786 local terms energy: -76.623311 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 2.924 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -572.578754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578754 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.083 local terms energy: -180.524083 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -58.230 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -565.862214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862214 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -178.575 Base-Backbone interact. energy: -0.271 local terms energy: -177.439586 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -57.379 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -529.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333807 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.903 local terms energy: -169.149356 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -50.118 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -524.620468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.620468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.620468 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.377 local terms energy: -165.123064 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.223 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -475.097464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.097464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.097464 (E_RNA) where: Base-Base interactions energy: -314.214 where: short stacking energy: -152.170 Base-Backbone interact. energy: -1.250 local terms energy: -159.633795 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -45.580 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -430.080816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.080816 (E_RNA) where: Base-Base interactions energy: -278.038 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.064 local terms energy: -151.979293 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -44.094 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: 386 Temperature: 1.200000 Total energy: -260.409924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409924 (E_RNA) where: Base-Base interactions energy: -144.316 where: short stacking energy: -84.129 Base-Backbone interact. energy: 0.385 local terms energy: -116.479004 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -12.941 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -179.601139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.601139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.601139 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -55.641 Base-Backbone interact. energy: -0.245 local terms energy: -98.084907 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -0.083 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -294.865438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.865438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.865438 (E_RNA) where: Base-Base interactions energy: -172.290 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.743 local terms energy: -121.832068 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -16.619 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -154.367551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.367551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.367551 (E_RNA) where: Base-Base interactions energy: -55.370 where: short stacking energy: -51.353 Base-Backbone interact. energy: 3.320 local terms energy: -102.317254 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -570.324735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324735 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.011 local terms energy: -185.326642 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -58.693 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -548.988358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988358 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.205 local terms energy: -176.493133 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -56.065 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -540.333839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333839 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -164.792 Base-Backbone interact. energy: 0.682 local terms energy: -171.797978 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -50.246 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -520.836211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.836211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836211 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -168.601 Base-Backbone interact. energy: 0.212 local terms energy: -166.381727 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -52.178 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -480.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883746 (E_RNA) where: Base-Base interactions energy: -309.733 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.549 local terms energy: -170.601328 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -25.817 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -428.452133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.452133 (E_RNA) where: Base-Base interactions energy: -284.093 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.425 local terms energy: -143.934796 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -43.325 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -273.362571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.362571 (E_RNA) where: Base-Base interactions energy: -148.758 where: short stacking energy: -80.395 Base-Backbone interact. energy: -1.374 local terms energy: -123.231486 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -14.843 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: 387 Temperature: 1.250000 Total energy: -308.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.676540 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.310 local terms energy: -126.108342 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -21.149 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -162.036669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.036669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.036669 (E_RNA) where: Base-Base interactions energy: -58.690 where: short stacking energy: -32.617 Base-Backbone interact. energy: -1.723 local terms energy: -101.623543 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: 3.277 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -149.212713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.212713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.212713 (E_RNA) where: Base-Base interactions energy: -69.555 where: short stacking energy: -35.988 Base-Backbone interact. energy: 0.437 local terms energy: -80.094989 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: 10.279 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -565.039483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039483 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -189.500 Base-Backbone interact. energy: -0.782 local terms energy: -185.572149 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -58.128 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -553.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611345 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.072 local terms energy: -174.377477 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -53.685 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -547.098705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.098705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.098705 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.008 local terms energy: -182.998499 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -54.998 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -539.626949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626949 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.063 local terms energy: -178.219072 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -54.185 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -499.858914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.858914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858914 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.037 local terms energy: -163.538404 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.879 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -428.888380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.888380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888380 (E_RNA) where: Base-Base interactions energy: -279.422 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.026 local terms energy: -149.439933 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -44.566 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: 388 Temperature: 1.200000 Total energy: -298.875023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.875023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.875023 (E_RNA) where: Base-Base interactions energy: -179.373 where: short stacking energy: -85.235 Base-Backbone interact. energy: 0.403 local terms energy: -119.904599 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -16.427 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -271.158852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.158852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.158852 (E_RNA) where: Base-Base interactions energy: -158.396 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.766 local terms energy: -111.996701 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -12.849 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -188.062494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062494 (E_RNA) where: Base-Base interactions energy: -89.245 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.716 local terms energy: -98.102186 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: 0.764 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -143.064213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.064213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.064213 (E_RNA) where: Base-Base interactions energy: -54.234 where: short stacking energy: -36.965 Base-Backbone interact. energy: 2.040 local terms energy: -90.870815 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: 9.826 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -571.186464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186464 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -186.634 Base-Backbone interact. energy: 0.610 local terms energy: -177.530082 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -58.208 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: 389 Temperature: 0.950000 Total energy: -559.570487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570487 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.264 local terms energy: -174.556327 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -58.375 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: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -541.948557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.948557 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.245 local terms energy: -170.627052 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -54.629 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -532.247078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247078 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.361 local terms energy: -163.584210 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -49.901 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -498.421454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.421454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421454 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.020 local terms energy: -160.213763 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -52.600 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -430.522940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.522940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.522940 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.180 local terms energy: -151.752503 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -44.802 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: 389 Temperature: 1.200000 Total energy: -308.287724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.287724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.287724 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -85.735 Base-Backbone interact. energy: 0.445 local terms energy: -123.242176 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -22.560 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -251.467200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.467200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.467200 (E_RNA) where: Base-Base interactions energy: -135.330 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.109 local terms energy: -116.028190 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -16.050 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -160.223477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.223477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.223477 (E_RNA) where: Base-Base interactions energy: -54.474 where: short stacking energy: -47.507 Base-Backbone interact. energy: 0.995 local terms energy: -106.744875 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -4.948 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: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -160.462601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.462601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.462601 (E_RNA) where: Base-Base interactions energy: -65.361 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.096 local terms energy: -95.005300 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -569.524207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524207 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -184.900 Base-Backbone interact. energy: -0.310 local terms energy: -195.557145 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -550.128909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128909 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.452 local terms energy: -183.236044 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -29.481 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -535.483852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.483852 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.514 local terms energy: -186.516041 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -51.195 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -515.356553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.356553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356553 (E_RNA) where: Base-Base interactions energy: -351.224 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.145 local terms energy: -163.987521 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -478.028036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.028036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028036 (E_RNA) where: Base-Base interactions energy: -314.031 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.273 local terms energy: -163.723886 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -42.021 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -404.011881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.011881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.011881 (E_RNA) where: Base-Base interactions energy: -265.088 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.101 local terms energy: -138.823641 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -28.696 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -318.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.062226 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.432 local terms energy: -129.562874 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -21.862 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -235.258695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.258695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.258695 (E_RNA) where: Base-Base interactions energy: -114.774 where: short stacking energy: -73.676 Base-Backbone interact. energy: 1.128 local terms energy: -121.612591 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -11.327 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -159.302804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.302804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.302804 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.858 local terms energy: -93.199973 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -1.089 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -136.363822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.363822 (E_RNA) where: Base-Base interactions energy: -54.896 where: short stacking energy: -38.475 Base-Backbone interact. energy: 0.735 local terms energy: -82.202721 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: 0.256 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -566.889651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889651 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -183.188 Base-Backbone interact. energy: -0.060 local terms energy: -189.593116 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -53.679 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: 391 Temperature: 0.950000 Total energy: -553.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687332 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.117 local terms energy: -175.669716 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -55.878 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -520.838671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.838671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.838671 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.541 local terms energy: -168.006038 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -55.492 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -510.017026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.017026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017026 (E_RNA) where: Base-Base interactions energy: -341.083 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.269 local terms energy: -168.664533 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.545 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -499.339861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.339861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.339861 (E_RNA) where: Base-Base interactions energy: -340.068 where: short stacking energy: -158.587 Base-Backbone interact. energy: 1.618 local terms energy: -160.889516 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -46.058 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -415.975028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.975028 (E_RNA) where: Base-Base interactions energy: -270.365 where: short stacking energy: -125.938 Base-Backbone interact. energy: 2.871 local terms energy: -148.481016 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -29.233 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -312.856481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.856481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.856481 (E_RNA) where: Base-Base interactions energy: -180.036 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.550 local terms energy: -132.271195 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -17.413 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -214.452294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.452294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.452294 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -69.991 Base-Backbone interact. energy: 0.486 local terms energy: -108.378849 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -9.104 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -160.425470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.425470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.425470 (E_RNA) where: Base-Base interactions energy: -46.665 where: short stacking energy: -46.665 Base-Backbone interact. energy: -1.012 local terms energy: -112.748637 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -3.552 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -148.966450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.966450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.966450 (E_RNA) where: Base-Base interactions energy: -42.136 where: short stacking energy: -41.555 Base-Backbone interact. energy: 0.491 local terms energy: -107.322237 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: 3.137 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -567.101403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.101403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.101403 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.396 local terms energy: -183.924719 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -57.278 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -552.377949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377949 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -158.440 Base-Backbone interact. energy: -1.164 local terms energy: -183.068309 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -531.832823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832823 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -148.503 Base-Backbone interact. energy: -2.370 local terms energy: -166.794315 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -43.974 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -524.314181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.314181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314181 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.087 local terms energy: -168.975099 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -53.958 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -529.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.961757 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.435 local terms energy: -162.876751 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.742 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -385.879548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.879548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879548 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -122.047 Base-Backbone interact. energy: -0.194 local terms energy: -132.353284 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -34.167 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -317.307136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.307136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307136 (E_RNA) where: Base-Base interactions energy: -207.783 where: short stacking energy: -99.471 Base-Backbone interact. energy: -1.477 local terms energy: -108.047525 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -19.152 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -215.937971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.937971 (E_RNA) where: Base-Base interactions energy: -101.250 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.731 local terms energy: -113.957497 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.115 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -175.231228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.231228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.231228 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -65.240 Base-Backbone interact. energy: 0.919 local terms energy: -105.272013 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -159.759359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.759359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.759359 (E_RNA) where: Base-Base interactions energy: -54.498 where: short stacking energy: -48.860 Base-Backbone interact. energy: -0.486 local terms energy: -104.775055 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -7.702 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -569.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165073 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.011 local terms energy: -181.969388 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -22.013 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -556.413070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.413070 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.051 local terms energy: -178.263533 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -53.742 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -526.528560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.528560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528560 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.553 local terms energy: -166.740268 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -53.252 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -512.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.589809 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.835 local terms energy: -161.361783 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.770 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -476.443927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.443927 (E_RNA) where: Base-Base interactions energy: -315.188 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.226 local terms energy: -161.029601 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -49.788 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -420.839138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.839138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.839138 (E_RNA) where: Base-Base interactions energy: -268.251 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.205 local terms energy: -152.382311 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -26.470 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: 393 Temperature: 1.200000 Total energy: -282.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.295854 (E_RNA) where: Base-Base interactions energy: -170.741 where: short stacking energy: -87.763 Base-Backbone interact. energy: -0.279 local terms energy: -111.276179 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -10.583 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -169.941274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.941274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.941274 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -40.683 Base-Backbone interact. energy: -0.791 local terms energy: -122.228312 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -5.148 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -208.129258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.129258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.129258 (E_RNA) where: Base-Base interactions energy: -98.529 where: short stacking energy: -52.504 Base-Backbone interact. energy: -0.286 local terms energy: -109.314230 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -6.230 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -169.102238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.102238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.102238 (E_RNA) where: Base-Base interactions energy: -75.090 where: short stacking energy: -44.338 Base-Backbone interact. energy: 1.910 local terms energy: -95.921990 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 0.760 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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -555.429487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.429487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.429487 (E_RNA) where: Base-Base interactions energy: -374.974 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.978 local terms energy: -179.477557 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -28.371 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -552.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250557 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -182.839 Base-Backbone interact. energy: -0.219 local terms energy: -177.896707 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -56.127 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -521.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.636898 (E_RNA) where: Base-Base interactions energy: -357.894 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.042 local terms energy: -163.701176 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -43.536 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -501.043151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.043151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043151 (E_RNA) where: Base-Base interactions energy: -340.691 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.251 local terms energy: -160.100958 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.381 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: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -504.941593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.941593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941593 (E_RNA) where: Base-Base interactions energy: -330.596 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.090 local terms energy: -174.254775 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.778 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -433.881268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.881268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.881268 (E_RNA) where: Base-Base interactions energy: -286.758 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.699 local terms energy: -146.424100 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.680 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -294.456400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.456400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.456400 (E_RNA) where: Base-Base interactions energy: -180.679 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.455 local terms energy: -113.322523 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -167.204168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.204168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.204168 (E_RNA) where: Base-Base interactions energy: -57.408 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.780 local terms energy: -109.015563 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 0.209 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -157.438693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.438693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.438693 (E_RNA) where: Base-Base interactions energy: -70.263 where: short stacking energy: -51.519 Base-Backbone interact. energy: 0.864 local terms energy: -88.039372 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -3.128 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -190.620463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.620463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.620463 (E_RNA) where: Base-Base interactions energy: -97.529 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.169 local terms energy: -92.922069 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -3.468 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -552.315917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315917 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.024 local terms energy: -186.028791 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -55.539 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -560.559023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.559023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559023 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.053 local terms energy: -177.842639 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -56.271 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -529.101592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101592 (E_RNA) where: Base-Base interactions energy: -357.022 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.190 local terms energy: -171.889598 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -44.449 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: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -522.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442707 (E_RNA) where: Base-Base interactions energy: -349.781 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.176 local terms energy: -172.486568 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.921 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -502.715511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.715511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715511 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.243 local terms energy: -164.279695 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.962 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -413.668596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.668596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.668596 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.854 local terms energy: -134.446089 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.951 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -339.334303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.334303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.334303 (E_RNA) where: Base-Base interactions energy: -214.276 where: short stacking energy: -103.546 Base-Backbone interact. energy: -1.479 local terms energy: -123.579254 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -23.980 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -186.944152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.944152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.944152 (E_RNA) where: Base-Base interactions energy: -84.777 where: short stacking energy: -46.078 Base-Backbone interact. energy: 2.261 local terms energy: -104.428235 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 3.075 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: 395 Temperature: 1.300000 Total energy: -167.334911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.334911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.334911 (E_RNA) where: Base-Base interactions energy: -63.130 where: short stacking energy: -49.811 Base-Backbone interact. energy: 0.522 local terms energy: -104.727274 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -6.849 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -232.994524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.994524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994524 (E_RNA) where: Base-Base interactions energy: -121.495 where: short stacking energy: -68.519 Base-Backbone interact. energy: -0.529 local terms energy: -110.970334 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -7.480 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -571.007645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007645 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.335 local terms energy: -182.038974 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -52.007 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -554.965297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965297 (E_RNA) where: Base-Base interactions energy: -370.974 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.218 local terms energy: -183.772767 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.254 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -527.731942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731942 (E_RNA) where: Base-Base interactions energy: -365.432 where: short stacking energy: -157.437 Base-Backbone interact. energy: 0.717 local terms energy: -163.016888 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.971 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -512.708685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708685 (E_RNA) where: Base-Base interactions energy: -346.676 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.464 local terms energy: -165.568577 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -43.382 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -500.272581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.272581 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -153.987 Base-Backbone interact. energy: 0.464 local terms energy: -173.267320 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.840 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -411.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.177587 (E_RNA) where: Base-Base interactions energy: -264.644 where: short stacking energy: -134.539 Base-Backbone interact. energy: -0.719 local terms energy: -145.814056 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -42.159 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: 396 Temperature: 1.200000 Total energy: -318.424467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.424467 (E_RNA) where: Base-Base interactions energy: -206.263 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.424 local terms energy: -111.737907 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -26.345 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -168.694064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.694064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.694064 (E_RNA) where: Base-Base interactions energy: -75.169 where: short stacking energy: -68.649 Base-Backbone interact. energy: 0.002 local terms energy: -93.526641 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -229.718646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.718646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.718646 (E_RNA) where: Base-Base interactions energy: -125.945 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.285 local terms energy: -103.488571 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -10.501 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -137.115873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.115873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.115873 (E_RNA) where: Base-Base interactions energy: -47.420 where: short stacking energy: -29.433 Base-Backbone interact. energy: -1.288 local terms energy: -88.408620 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: 2.089 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -561.051461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051461 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.586 local terms energy: -190.505834 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -53.477 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -547.849397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849397 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.103 local terms energy: -166.075852 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.179 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -531.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005476 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.985 local terms energy: -175.617022 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -54.511 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -503.454205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.454205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454205 (E_RNA) where: Base-Base interactions energy: -346.052 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.746 local terms energy: -156.656648 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.584 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -489.572955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.572955 (E_RNA) where: Base-Base interactions energy: -328.336 where: short stacking energy: -144.564 Base-Backbone interact. energy: -1.195 local terms energy: -160.041830 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -42.276 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -393.225912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225912 (E_RNA) where: Base-Base interactions energy: -254.093 where: short stacking energy: -135.818 Base-Backbone interact. energy: 2.410 local terms energy: -141.542992 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -41.418 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: 397 Temperature: 1.200000 Total energy: -293.621961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621961 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -95.709 Base-Backbone interact. energy: 0.570 local terms energy: -119.282828 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -15.115 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -259.402199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.402199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.402199 (E_RNA) where: Base-Base interactions energy: -135.730 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.523 local terms energy: -123.148885 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -17.458 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -151.001641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.001641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.001641 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -51.058 Base-Backbone interact. energy: 0.987 local terms energy: -98.994386 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -3.982 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -175.120097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.120097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.120097 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.840 local terms energy: -90.615970 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -550.712160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712160 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -188.132 Base-Backbone interact. energy: -0.054 local terms energy: -177.112629 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -56.650 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -548.563211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563211 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.591 local terms energy: -184.563410 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -52.163 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -518.967960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.967960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967960 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.526 local terms energy: -170.872457 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -53.842 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -519.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115104 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.304 local terms energy: -166.981567 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -53.178 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -494.681468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.681468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681468 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.973 local terms energy: -168.880259 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -52.741 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -399.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.590117 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -124.982 Base-Backbone interact. energy: 0.433 local terms energy: -159.072750 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -39.961 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -269.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.664050 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -77.212 Base-Backbone interact. energy: -1.710 local terms energy: -114.024858 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -22.037 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -264.388623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.388623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.388623 (E_RNA) where: Base-Base interactions energy: -150.704 where: short stacking energy: -83.872 Base-Backbone interact. energy: 0.347 local terms energy: -114.030859 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -17.178 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -168.857508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.857508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.857508 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -51.162 Base-Backbone interact. energy: -1.747 local terms energy: -98.461855 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -2.897 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -190.666215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.666215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.666215 (E_RNA) where: Base-Base interactions energy: -79.499 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.778 local terms energy: -110.389284 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.473 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: 399 Temperature: 0.900000 Total energy: -555.636071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.636071 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -184.094 Base-Backbone interact. energy: -0.081 local terms energy: -173.245297 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.580 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -529.386764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386764 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -163.865 Base-Backbone interact. energy: -1.107 local terms energy: -166.961842 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -520.582583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582583 (E_RNA) where: Base-Base interactions energy: -349.228 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.517 local terms energy: -170.837578 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -54.162 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -516.311638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.311638 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.319 local terms energy: -176.407442 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -55.153 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -486.739176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.739176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739176 (E_RNA) where: Base-Base interactions energy: -325.560 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.681 local terms energy: -161.860015 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -45.101 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -398.366523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.366523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.366523 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.404 local terms energy: -122.828095 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -36.023 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -270.996937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.996937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.996937 (E_RNA) where: Base-Base interactions energy: -136.174 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.242 local terms energy: -134.581417 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -22.837 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -250.697960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.697960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.697960 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -75.563 Base-Backbone interact. energy: 0.382 local terms energy: -105.734160 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -13.170 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -169.622412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.622412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.622412 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.690 local terms energy: -103.927944 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -16.538 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: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -157.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.083834 (E_RNA) where: Base-Base interactions energy: -62.565 where: short stacking energy: -59.568 Base-Backbone interact. energy: 3.255 local terms energy: -97.773843 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -0.322 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: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -549.888051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.888051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888051 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.940 local terms energy: -188.520004 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -57.604 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -558.619039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619039 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.754 local terms energy: -179.557597 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -52.028 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -535.641213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.641213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641213 (E_RNA) where: Base-Base interactions energy: -362.285 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.686 local terms energy: -172.669960 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.742 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -514.467470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.467470 (E_RNA) where: Base-Base interactions energy: -348.005 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.640 local terms energy: -165.822322 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.424 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -425.857485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.857485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857485 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.567 local terms energy: -138.055245 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -481.094294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.094294 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.134 local terms energy: -148.870228 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -42.949 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -271.170071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.170071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.170071 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.270 local terms energy: -125.791452 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -21.267 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -237.717318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.717318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.717318 (E_RNA) where: Base-Base interactions energy: -132.107 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.390 local terms energy: -105.219888 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -7.253 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: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -157.546642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.546642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.546642 (E_RNA) where: Base-Base interactions energy: -53.728 where: short stacking energy: -53.728 Base-Backbone interact. energy: 1.213 local terms energy: -105.032284 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -7.030 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -141.126648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.126648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.126648 (E_RNA) where: Base-Base interactions energy: -47.540 where: short stacking energy: -46.621 Base-Backbone interact. energy: -0.035 local terms energy: -93.551072 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -3.888 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -553.125372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125372 (E_RNA) where: Base-Base interactions energy: -370.610 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.078 local terms energy: -182.437733 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -543.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016498 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.584 local terms energy: -174.350691 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -50.887 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -541.665940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.665940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665940 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.346 local terms energy: -165.955937 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -57.521 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -433.519082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519082 (E_RNA) where: Base-Base interactions energy: -285.430 where: short stacking energy: -139.416 Base-Backbone interact. energy: -0.219 local terms energy: -147.870540 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.875 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -499.059345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059345 (E_RNA) where: Base-Base interactions energy: -332.129 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.011 local terms energy: -166.919726 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.226 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -473.924704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.924704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.924704 (E_RNA) where: Base-Base interactions energy: -320.086 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.276 local terms energy: -153.562106 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.598 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -280.126478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.126478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.126478 (E_RNA) where: Base-Base interactions energy: -175.577 where: short stacking energy: -101.033 Base-Backbone interact. energy: -0.440 local terms energy: -104.109813 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -15.532 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -255.180692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180692 (E_RNA) where: Base-Base interactions energy: -129.986 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.200 local terms energy: -124.993965 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.446 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -159.731462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.731462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.731462 (E_RNA) where: Base-Base interactions energy: -55.853 where: short stacking energy: -53.290 Base-Backbone interact. energy: 2.099 local terms energy: -105.976819 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -10.267 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -162.794721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.794721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.794721 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.206 local terms energy: -89.751223 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -5.279 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -568.237810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.237810 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.427 local terms energy: -185.129481 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -57.223 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -542.033712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.033712 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.488 local terms energy: -180.780777 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -533.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829668 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.073 local terms energy: -169.362202 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -53.049 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -459.523212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.523212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.523212 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.119 local terms energy: -154.724178 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -48.208 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -509.746735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.746735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.746735 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -150.390 Base-Backbone interact. energy: -1.619 local terms energy: -165.714762 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -21.315 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -475.941633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.941633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941633 (E_RNA) where: Base-Base interactions energy: -318.356 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.780 local terms energy: -156.806398 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -45.260 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -249.806377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.806377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.806377 (E_RNA) where: Base-Base interactions energy: -137.210 where: short stacking energy: -80.466 Base-Backbone interact. energy: 1.322 local terms energy: -113.918733 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -14.456 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -246.431021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.431021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.431021 (E_RNA) where: Base-Base interactions energy: -144.258 where: short stacking energy: -64.175 Base-Backbone interact. energy: -1.040 local terms energy: -101.132945 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.259 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -184.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.475722 (E_RNA) where: Base-Base interactions energy: -78.134 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.515 local terms energy: -105.826573 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -7.908 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -141.763851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.763851 (E_RNA) where: Base-Base interactions energy: -61.860 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.578 local terms energy: -79.326128 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: 7.213 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -574.492822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492822 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -179.857 Base-Backbone interact. energy: -0.433 local terms energy: -194.814054 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -59.356 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: 403 Temperature: 0.950000 Total energy: -552.032554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032554 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.156 local terms energy: -186.234495 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -31.076 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: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -530.943890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.943890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943890 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.253 local terms energy: -171.311459 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -52.402 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -500.526285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.526285 (E_RNA) where: Base-Base interactions energy: -338.363 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.077 local terms energy: -162.085515 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -431.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.959554 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.143 local terms energy: -151.180837 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -36.811 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -474.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.928711 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -148.059 Base-Backbone interact. energy: 0.312 local terms energy: -155.338914 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -42.206 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -270.679098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.679098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679098 (E_RNA) where: Base-Base interactions energy: -143.224 where: short stacking energy: -86.721 Base-Backbone interact. energy: -0.300 local terms energy: -127.155120 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -25.617 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -176.013808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.013808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.013808 (E_RNA) where: Base-Base interactions energy: -75.018 where: short stacking energy: -60.953 Base-Backbone interact. energy: -0.626 local terms energy: -100.369661 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -7.101 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -208.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.819145 (E_RNA) where: Base-Base interactions energy: -106.542 where: short stacking energy: -63.494 Base-Backbone interact. energy: -0.187 local terms energy: -102.089782 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -4.293 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -153.067498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.067498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.067498 (E_RNA) where: Base-Base interactions energy: -39.285 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.314 local terms energy: -113.468690 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -2.483 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -564.903649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903649 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.062 local terms energy: -180.062578 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -561.519417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519417 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.546 local terms energy: -185.465921 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -57.624 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -499.468078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468078 (E_RNA) where: Base-Base interactions energy: -346.028 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.460 local terms energy: -152.979705 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -47.656 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: 404 Temperature: 1.050000 Total energy: -537.467398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.467398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467398 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.046 local terms energy: -172.281848 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.622 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -494.785231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785231 (E_RNA) where: Base-Base interactions energy: -337.185 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.069 local terms energy: -157.530722 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -43.948 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -409.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.905213 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -115.948 Base-Backbone interact. energy: 0.422 local terms energy: -149.619334 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -36.842 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -288.083724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.083724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.083724 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -82.167 Base-Backbone interact. energy: 0.466 local terms energy: -119.933617 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -17.897 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -194.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.901555 (E_RNA) where: Base-Base interactions energy: -95.112 where: short stacking energy: -55.802 Base-Backbone interact. energy: 2.365 local terms energy: -102.154174 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -3.510 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -209.218881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.218881 (E_RNA) where: Base-Base interactions energy: -99.932 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.492 local terms energy: -108.795323 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -9.334 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -149.299334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.299334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.299334 (E_RNA) where: Base-Base interactions energy: -60.403 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.852 local terms energy: -88.044121 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: 4.890 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -557.354312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354312 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -174.550 Base-Backbone interact. energy: -1.012 local terms energy: -180.979082 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -53.328 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -557.829388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829388 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.057 local terms energy: -167.655818 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -52.918 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -531.448639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.448639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448639 (E_RNA) where: Base-Base interactions energy: -350.942 where: short stacking energy: -158.763 Base-Backbone interact. energy: -1.240 local terms energy: -179.266505 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.660 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -521.310749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.310749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.310749 (E_RNA) where: Base-Base interactions energy: -352.186 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.253 local terms energy: -168.871416 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -54.527 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: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -483.613394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613394 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.082 local terms energy: -157.286954 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -44.822 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -412.675617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.675617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.675617 (E_RNA) where: Base-Base interactions energy: -292.019 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.400 local terms energy: -120.256050 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -38.236 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: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -290.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.771363 (E_RNA) where: Base-Base interactions energy: -163.761 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.346 local terms energy: -126.663977 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -257.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.624446 (E_RNA) where: Base-Base interactions energy: -136.204 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.347 local terms energy: -121.074029 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -20.602 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -152.709068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.709068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.709068 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -39.071 Base-Backbone interact. energy: -1.084 local terms energy: -101.021428 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: 1.314 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -141.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.766199 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.791 local terms energy: -94.883408 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: 8.140 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -562.739102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739102 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -179.845 Base-Backbone interact. energy: -0.126 local terms energy: -180.471761 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -19.090 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -555.107638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107638 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -178.219 Base-Backbone interact. energy: -0.549 local terms energy: -187.795141 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -53.096 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: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -516.630233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.630233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.630233 (E_RNA) where: Base-Base interactions energy: -338.051 where: short stacking energy: -152.104 Base-Backbone interact. energy: 0.217 local terms energy: -178.795299 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -46.079 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: 406 Temperature: 1.050000 Total energy: -525.910342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.910342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.910342 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.313 local terms energy: -170.027880 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.283 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -486.953875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.953875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.953875 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.188 local terms energy: -175.325591 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -44.889 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -419.381549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.381549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.381549 (E_RNA) where: Base-Base interactions energy: -273.733 where: short stacking energy: -127.689 Base-Backbone interact. energy: 1.071 local terms energy: -146.720144 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -39.641 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -289.375961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.375961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.375961 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.308 local terms energy: -119.743454 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -19.175 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -245.561813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.561813 (E_RNA) where: Base-Base interactions energy: -134.267 where: short stacking energy: -72.445 Base-Backbone interact. energy: -1.232 local terms energy: -110.062069 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -5.826 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -204.775763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.775763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.775763 (E_RNA) where: Base-Base interactions energy: -94.603 where: short stacking energy: -62.452 Base-Backbone interact. energy: 1.081 local terms energy: -111.254153 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -12.037 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -153.220093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.220093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.220093 (E_RNA) where: Base-Base interactions energy: -61.776 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.418 local terms energy: -91.026387 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -7.439 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -578.173855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173855 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -187.483 Base-Backbone interact. energy: -0.017 local terms energy: -191.208932 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -58.591 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -551.416623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416623 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.045 local terms energy: -175.694783 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.683 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -520.737881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.737881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737881 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.351 local terms energy: -168.625775 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -43.706 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -528.918456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.918456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.918456 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.279 local terms energy: -170.777054 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -46.624 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -489.427950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.427950 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -155.718 Base-Backbone interact. energy: 0.277 local terms energy: -155.106128 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -45.895 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -433.855601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.855601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.855601 (E_RNA) where: Base-Base interactions energy: -283.011 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.563 local terms energy: -150.282110 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -35.218 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -329.698177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.698177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.698177 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.619 local terms energy: -131.386361 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -21.175 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -208.039510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.039510 (E_RNA) where: Base-Base interactions energy: -95.357 where: short stacking energy: -62.928 Base-Backbone interact. energy: -1.965 local terms energy: -110.717195 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -4.004 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -160.080860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.080860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.080860 (E_RNA) where: Base-Base interactions energy: -70.352 where: short stacking energy: -46.898 Base-Backbone interact. energy: -0.804 local terms energy: -88.924823 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: 2.791 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -155.564672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.564672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.564672 (E_RNA) where: Base-Base interactions energy: -59.893 where: short stacking energy: -54.338 Base-Backbone interact. energy: 1.052 local terms energy: -96.723543 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: 2.093 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: 408 Temperature: 0.900000 Total energy: -571.001736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001736 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -180.106 Base-Backbone interact. energy: -1.222 local terms energy: -180.917892 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -56.417 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -552.968195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968195 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -175.705 Base-Backbone interact. energy: 0.279 local terms energy: -176.419102 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -53.941 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -539.288463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.288463 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.012 local terms energy: -176.787130 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.521 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -511.031432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.031432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.031432 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.603 local terms energy: -160.191523 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -47.849 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -474.144980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.144980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.144980 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.008 local terms energy: -162.406148 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.665 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -422.432554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.432554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.432554 (E_RNA) where: Base-Base interactions energy: -283.921 where: short stacking energy: -128.610 Base-Backbone interact. energy: -0.500 local terms energy: -138.010912 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -35.966 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -286.598527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.598527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.598527 (E_RNA) where: Base-Base interactions energy: -172.598 where: short stacking energy: -91.334 Base-Backbone interact. energy: 2.934 local terms energy: -116.934512 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -16.465 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -222.774228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774228 (E_RNA) where: Base-Base interactions energy: -107.876 where: short stacking energy: -64.506 Base-Backbone interact. energy: 2.083 local terms energy: -116.981685 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -6.210 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -146.685013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.685013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.685013 (E_RNA) where: Base-Base interactions energy: -51.869 where: short stacking energy: -52.244 Base-Backbone interact. energy: -1.117 local terms energy: -93.699905 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -3.414 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -143.044725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.044725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.044725 (E_RNA) where: Base-Base interactions energy: -60.335 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.724 local terms energy: -81.985437 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: 1.467 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -565.233768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233768 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.162 local terms energy: -191.017862 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -55.532 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -535.980957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980957 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.484 local terms energy: -166.895675 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.618 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -520.959262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.959262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.959262 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.044 local terms energy: -167.989577 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.954 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -530.397087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.397087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397087 (E_RNA) where: Base-Base interactions energy: -363.930 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.768 local terms energy: -165.698760 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.994 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -497.422635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422635 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -148.397 Base-Backbone interact. energy: 0.194 local terms energy: -167.130579 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -51.122 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -412.807871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.807871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.807871 (E_RNA) where: Base-Base interactions energy: -274.030 where: short stacking energy: -124.193 Base-Backbone interact. energy: 3.417 local terms energy: -142.194849 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -35.453 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -291.278610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278610 (E_RNA) where: Base-Base interactions energy: -170.124 where: short stacking energy: -88.199 Base-Backbone interact. energy: 2.140 local terms energy: -123.295063 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.153 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -253.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.382079 (E_RNA) where: Base-Base interactions energy: -134.994 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.567 local terms energy: -117.821301 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -14.453 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: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -158.191592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.191592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.191592 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -44.524 Base-Backbone interact. energy: -0.303 local terms energy: -101.843351 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -151.110064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.110064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.110064 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.580 local terms energy: -100.073528 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -3.641 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -555.957499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957499 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.434 local terms energy: -188.071123 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -27.801 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -562.706119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.706119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.706119 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -187.398 Base-Backbone interact. energy: -0.112 local terms energy: -189.472771 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -57.543 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -535.715340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715340 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.057 local terms energy: -176.411566 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -54.685 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -513.050582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050582 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -149.244 Base-Backbone interact. energy: -1.211 local terms energy: -157.672212 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -41.726 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -478.138080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.138080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.138080 (E_RNA) where: Base-Base interactions energy: -319.875 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.845 local terms energy: -157.418450 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.009 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -397.740789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.740789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.740789 (E_RNA) where: Base-Base interactions energy: -259.574 where: short stacking energy: -124.354 Base-Backbone interact. energy: 2.175 local terms energy: -140.341698 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -32.528 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: 410 Temperature: 1.200000 Total energy: -273.383967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.383967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.383967 (E_RNA) where: Base-Base interactions energy: -153.118 where: short stacking energy: -88.984 Base-Backbone interact. energy: 0.058 local terms energy: -120.323492 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -19.309 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -229.865285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.865285 (E_RNA) where: Base-Base interactions energy: -114.785 where: short stacking energy: -76.496 Base-Backbone interact. energy: -0.643 local terms energy: -114.437277 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -16.267 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: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -165.676204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.676204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.676204 (E_RNA) where: Base-Base interactions energy: -55.803 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.394 local terms energy: -109.479018 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -9.473 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -141.944762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.944762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.944762 (E_RNA) where: Base-Base interactions energy: -60.917 where: short stacking energy: -49.408 Base-Backbone interact. energy: -0.498 local terms energy: -80.529140 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: 3.436 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -560.610299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610299 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.094 local terms energy: -181.947871 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -57.696 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -531.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865474 (E_RNA) where: Base-Base interactions energy: -355.917 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.572 local terms energy: -175.377050 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.176 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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -547.645567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645567 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -178.753 Base-Backbone interact. energy: 0.182 local terms energy: -179.518215 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -56.886 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -520.164222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.164222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.164222 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.229 local terms energy: -159.466150 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -46.295 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -482.623767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.623767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623767 (E_RNA) where: Base-Base interactions energy: -319.557 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.031 local terms energy: -163.036379 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.789 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -424.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629010 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.758 local terms energy: -158.536704 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -37.452 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -259.956312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.956312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.956312 (E_RNA) where: Base-Base interactions energy: -144.676 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.178 local terms energy: -115.101859 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -210.532839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.532839 (E_RNA) where: Base-Base interactions energy: -101.921 where: short stacking energy: -60.282 Base-Backbone interact. energy: 0.368 local terms energy: -108.979888 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -2.880 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -177.587436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.587436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.587436 (E_RNA) where: Base-Base interactions energy: -54.161 where: short stacking energy: -54.161 Base-Backbone interact. energy: 2.380 local terms energy: -125.807001 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -14.385 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: 411 Temperature: 1.350000 Total energy: -145.140861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.140861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.140861 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -25.613 Base-Backbone interact. energy: -0.877 local terms energy: -104.126180 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -1.587 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -575.584807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584807 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.044 local terms energy: -187.469939 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -56.854 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -557.013267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013267 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.145 local terms energy: -189.492839 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -60.456 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -522.100852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.100852 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.030 local terms energy: -162.198423 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.094 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: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -514.354934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.354934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.354934 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -161.666 Base-Backbone interact. energy: -1.051 local terms energy: -173.192508 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.010 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -501.016868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016868 (E_RNA) where: Base-Base interactions energy: -325.434 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.098 local terms energy: -175.485046 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.320 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -421.402584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.402584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.402584 (E_RNA) where: Base-Base interactions energy: -265.250 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.155 local terms energy: -155.997104 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -39.160 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -282.189865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.189865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.189865 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -97.713 Base-Backbone interact. energy: -0.741 local terms energy: -124.230200 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -23.865 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -252.630894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.630894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.630894 (E_RNA) where: Base-Base interactions energy: -161.829 where: short stacking energy: -87.371 Base-Backbone interact. energy: 0.135 local terms energy: -90.936462 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -14.130 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -158.733399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.733399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.733399 (E_RNA) where: Base-Base interactions energy: -48.124 where: short stacking energy: -40.326 Base-Backbone interact. energy: -1.356 local terms energy: -109.252906 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -2.995 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -161.042300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.042300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.042300 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -44.882 Base-Backbone interact. energy: 0.487 local terms energy: -94.261010 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -4.788 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -561.407166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407166 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.667 local terms energy: -176.030550 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -56.227 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -553.225332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.225332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225332 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.033 local terms energy: -178.651800 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -26.561 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -532.358828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358828 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -169.971 Base-Backbone interact. energy: 0.380 local terms energy: -171.156672 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -508.755592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.755592 (E_RNA) where: Base-Base interactions energy: -347.804 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.451 local terms energy: -160.500734 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.944 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -507.801022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801022 (E_RNA) where: Base-Base interactions energy: -342.867 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.575 local terms energy: -164.358624 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.346 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -409.401939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.401939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.401939 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.582 local terms energy: -144.776396 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -34.137 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -292.892245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.892245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.892245 (E_RNA) where: Base-Base interactions energy: -175.108 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.332 local terms energy: -117.451414 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -17.516 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -260.418989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.418989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.418989 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -83.566 Base-Backbone interact. energy: 1.523 local terms energy: -126.149840 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.227 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -179.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.412574 (E_RNA) where: Base-Base interactions energy: -73.485 where: short stacking energy: -64.098 Base-Backbone interact. energy: -0.254 local terms energy: -105.673406 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -0.013 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -167.816735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.816735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.816735 (E_RNA) where: Base-Base interactions energy: -73.697 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.448 local terms energy: -93.671560 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.851 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -568.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051006 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.696 local terms energy: -184.118062 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -56.209 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -542.756575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756575 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.050 local terms energy: -176.349448 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -54.310 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -509.853359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853359 (E_RNA) where: Base-Base interactions energy: -336.944 where: short stacking energy: -150.436 Base-Backbone interact. energy: -1.719 local terms energy: -171.190017 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -47.599 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -518.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930292 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.236 local terms energy: -166.028749 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.917 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -510.330659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.330659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.330659 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.011 local terms energy: -166.178639 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -49.193 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -411.284457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.284457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.284457 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -123.707 Base-Backbone interact. energy: -1.178 local terms energy: -156.222489 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -38.810 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -299.775521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.775521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.775521 (E_RNA) where: Base-Base interactions energy: -174.115 where: short stacking energy: -100.521 Base-Backbone interact. energy: -1.182 local terms energy: -124.478697 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -22.556 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -252.422440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.422440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.422440 (E_RNA) where: Base-Base interactions energy: -141.512 where: short stacking energy: -66.643 Base-Backbone interact. energy: 1.157 local terms energy: -112.067872 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -10.457 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -161.952216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.952216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.952216 (E_RNA) where: Base-Base interactions energy: -63.949 where: short stacking energy: -50.297 Base-Backbone interact. energy: 1.880 local terms energy: -99.883314 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -0.471 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -158.383668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.383668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.383668 (E_RNA) where: Base-Base interactions energy: -69.604 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.085 local terms energy: -88.695167 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -1.365 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -558.885562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885562 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.081 local terms energy: -179.028023 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -52.763 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -516.403013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403013 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -162.098 Base-Backbone interact. energy: -1.272 local terms energy: -160.838663 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -530.837497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.837497 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -175.389 Base-Backbone interact. energy: 1.192 local terms energy: -165.174038 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -54.286 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -530.358808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358808 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.210 local terms energy: -173.988742 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -53.435 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -517.013473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013473 (E_RNA) where: Base-Base interactions energy: -348.301 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.023 local terms energy: -168.689493 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -420.899256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.899256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.899256 (E_RNA) where: Base-Base interactions energy: -273.301 where: short stacking energy: -124.538 Base-Backbone interact. energy: 1.286 local terms energy: -148.884624 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.039 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -327.972657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.972657 (E_RNA) where: Base-Base interactions energy: -190.634 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.088 local terms energy: -137.250354 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -25.299 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -216.396981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.396981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.396981 (E_RNA) where: Base-Base interactions energy: -100.046 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.989 local terms energy: -115.361569 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.916 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -175.164070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.164070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.164070 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -62.588 Base-Backbone interact. energy: 3.119 local terms energy: -111.330215 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -6.543 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -150.452066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.452066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.452066 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -42.819 Base-Backbone interact. energy: 3.419 local terms energy: -99.993595 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -0.548 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -573.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094169 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.045 local terms energy: -178.390288 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -58.310 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -531.340794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340794 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.431 local terms energy: -177.409072 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.250 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -519.703555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.703555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703555 (E_RNA) where: Base-Base interactions energy: -350.997 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.096 local terms energy: -168.611004 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.712 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -504.898639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.898639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.898639 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -152.889 Base-Backbone interact. energy: -1.448 local terms energy: -160.340684 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.065 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -505.173993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173993 (E_RNA) where: Base-Base interactions energy: -356.237 where: short stacking energy: -154.485 Base-Backbone interact. energy: 1.030 local terms energy: -149.967066 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -42.096 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -404.242502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.242502 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.182 local terms energy: -139.367892 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.360 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -313.473121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.473121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.473121 (E_RNA) where: Base-Base interactions energy: -192.629 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.451 local terms energy: -120.393687 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -21.895 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -233.703712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.703712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.703712 (E_RNA) where: Base-Base interactions energy: -121.646 where: short stacking energy: -71.011 Base-Backbone interact. energy: -1.222 local terms energy: -110.836176 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -8.803 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -151.665125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.665125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.665125 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.179 local terms energy: -92.988651 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -0.413 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -141.594269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.594269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.594269 (E_RNA) where: Base-Base interactions energy: -55.619 where: short stacking energy: -27.946 Base-Backbone interact. energy: -0.884 local terms energy: -85.092002 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: 13.798 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -568.140868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140868 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -182.733 Base-Backbone interact. energy: -0.219 local terms energy: -180.762570 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -55.940 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -527.123946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.123946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.123946 (E_RNA) where: Base-Base interactions energy: -343.236 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.091 local terms energy: -183.796728 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -526.823149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823149 (E_RNA) where: Base-Base interactions energy: -350.457 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.026 local terms energy: -176.339314 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.200 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -518.500487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500487 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -161.944 Base-Backbone interact. energy: -1.381 local terms energy: -169.160837 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -504.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.447439 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.194 local terms energy: -155.579734 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.657 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -399.774756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.774756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.774756 (E_RNA) where: Base-Base interactions energy: -252.238 where: short stacking energy: -120.990 Base-Backbone interact. energy: -1.314 local terms energy: -146.222670 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -28.680 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -318.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.229920 (E_RNA) where: Base-Base interactions energy: -194.717 where: short stacking energy: -100.612 Base-Backbone interact. energy: -1.272 local terms energy: -122.241306 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -17.058 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -218.724589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.724589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.724589 (E_RNA) where: Base-Base interactions energy: -125.366 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.086 local terms energy: -93.271783 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -5.153 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -158.938513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.938513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.938513 (E_RNA) where: Base-Base interactions energy: -61.394 where: short stacking energy: -61.394 Base-Backbone interact. energy: -0.117 local terms energy: -97.428133 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -6.090 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -146.174314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.174314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.174314 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.531 local terms energy: -92.440868 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -20.600 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -568.727681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727681 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.127 local terms energy: -182.121725 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -54.224 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -533.882150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.882150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882150 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.942 local terms energy: -170.893372 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -52.783 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -528.161512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161512 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.052 local terms energy: -166.480881 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -51.926 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -520.587577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587577 (E_RNA) where: Base-Base interactions energy: -347.231 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.720 local terms energy: -172.636462 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -52.448 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -496.474390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.474390 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.539 local terms energy: -165.610267 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -44.296 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -416.344683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.344683 (E_RNA) where: Base-Base interactions energy: -270.976 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.252 local terms energy: -145.116343 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -34.160 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -246.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.457865 (E_RNA) where: Base-Base interactions energy: -123.680 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.521 local terms energy: -122.257744 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -13.661 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -305.308611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.308611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.308611 (E_RNA) where: Base-Base interactions energy: -183.894 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.160 local terms energy: -121.254241 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -19.826 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -155.784649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.784649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.784649 (E_RNA) where: Base-Base interactions energy: -60.522 where: short stacking energy: -48.776 Base-Backbone interact. energy: 0.636 local terms energy: -95.898764 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -4.213 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -151.243814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.243814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.243814 (E_RNA) where: Base-Base interactions energy: -41.518 where: short stacking energy: -36.342 Base-Backbone interact. energy: 2.578 local terms energy: -112.303889 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -2.691 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -571.523736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523736 (E_RNA) where: Base-Base interactions energy: -380.091 where: short stacking energy: -186.615 Base-Backbone interact. energy: -1.086 local terms energy: -190.346857 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -26.274 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: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -536.581245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581245 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.635 local terms energy: -175.600536 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -526.672504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.672504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672504 (E_RNA) where: Base-Base interactions energy: -362.431 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.021 local terms energy: -164.221163 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.196 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -525.165196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165196 (E_RNA) where: Base-Base interactions energy: -346.574 where: short stacking energy: -158.973 Base-Backbone interact. energy: -1.087 local terms energy: -177.504705 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.452 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -493.162936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.162936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.162936 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.880 local terms energy: -162.095020 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -45.038 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -392.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.999581 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.409 local terms energy: -137.605835 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -29.187 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -243.294051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.294051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.294051 (E_RNA) where: Base-Base interactions energy: -131.648 where: short stacking energy: -68.525 Base-Backbone interact. energy: -0.329 local terms energy: -111.317254 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -11.965 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -296.290980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.290980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.290980 (E_RNA) where: Base-Base interactions energy: -170.677 where: short stacking energy: -81.969 Base-Backbone interact. energy: -0.658 local terms energy: -124.956033 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -17.381 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -160.029460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.029460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.029460 (E_RNA) where: Base-Base interactions energy: -69.460 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.606 local terms energy: -89.963137 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -1.657 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -137.514783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.514783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.514783 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.186 local terms energy: -90.430948 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -2.545 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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -564.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659430 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -190.804 Base-Backbone interact. energy: -0.652 local terms energy: -182.491249 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -58.638 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -545.573022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.573022 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.154 local terms energy: -173.532444 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -53.401 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -516.851082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.851082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851082 (E_RNA) where: Base-Base interactions energy: -344.332 where: short stacking energy: -152.009 Base-Backbone interact. energy: 0.774 local terms energy: -173.293786 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -54.213 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -511.967975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.967975 (E_RNA) where: Base-Base interactions energy: -349.878 where: short stacking energy: -146.927 Base-Backbone interact. energy: -1.786 local terms energy: -160.304268 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -44.198 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -499.061753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.061753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.061753 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.709 local terms energy: -146.504397 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -48.196 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -403.708713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.708713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.708713 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.843 local terms energy: -136.841031 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -272.456352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.456352 (E_RNA) where: Base-Base interactions energy: -163.922 where: short stacking energy: -81.169 Base-Backbone interact. energy: 0.483 local terms energy: -109.017298 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -14.775 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -255.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.593293 (E_RNA) where: Base-Base interactions energy: -122.718 where: short stacking energy: -68.977 Base-Backbone interact. energy: -1.417 local terms energy: -131.457808 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -13.667 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -210.281260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.281260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.281260 (E_RNA) where: Base-Base interactions energy: -108.905 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.545 local terms energy: -100.831739 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -10.041 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -159.827469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.827469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.827469 (E_RNA) where: Base-Base interactions energy: -71.116 where: short stacking energy: -31.896 Base-Backbone interact. energy: -0.475 local terms energy: -88.236792 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: 1.640 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -555.288140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288140 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -177.660 Base-Backbone interact. energy: -0.235 local terms energy: -178.214029 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -52.411 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -552.029744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029744 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -167.750 Base-Backbone interact. energy: -1.319 local terms energy: -173.952499 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.908 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: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -540.985540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.985540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985540 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.988 local terms energy: -172.407963 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.146 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -510.985961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.985961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.985961 (E_RNA) where: Base-Base interactions energy: -342.950 where: short stacking energy: -153.461 Base-Backbone interact. energy: 0.827 local terms energy: -168.863420 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.060 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: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -506.203074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203074 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.543 local terms energy: -165.279777 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -41.853 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -430.107471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.107471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.107471 (E_RNA) where: Base-Base interactions energy: -275.378 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.164 local terms energy: -154.565199 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -39.416 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -336.552204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.552204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.552204 (E_RNA) where: Base-Base interactions energy: -199.283 where: short stacking energy: -106.985 Base-Backbone interact. energy: -1.024 local terms energy: -136.245220 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -23.367 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -225.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.155748 (E_RNA) where: Base-Base interactions energy: -123.252 where: short stacking energy: -60.844 Base-Backbone interact. energy: -0.468 local terms energy: -101.435929 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -12.362 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -229.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.619435 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -66.555 Base-Backbone interact. energy: -0.291 local terms energy: -94.686981 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -147.454410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.454410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.454410 (E_RNA) where: Base-Base interactions energy: -49.597 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.514 local terms energy: -97.343487 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 9.388 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -560.120339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120339 (E_RNA) where: Base-Base interactions energy: -373.786 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.325 local terms energy: -186.009173 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -548.163440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163440 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -154.402 Base-Backbone interact. energy: -1.316 local terms energy: -167.012362 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -540.285064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285064 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.815 local terms energy: -181.324791 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -53.011 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -501.895286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.895286 (E_RNA) where: Base-Base interactions energy: -344.346 where: short stacking energy: -149.283 Base-Backbone interact. energy: -1.419 local terms energy: -156.129899 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -44.686 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -494.546810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.546810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.546810 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.098 local terms energy: -151.301694 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.595 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: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -433.846254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846254 (E_RNA) where: Base-Base interactions energy: -281.201 where: short stacking energy: -124.987 Base-Backbone interact. energy: -0.433 local terms energy: -152.212325 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -34.985 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -331.405984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.405984 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.657 local terms energy: -124.259197 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -26.588 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -238.633404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.633404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.633404 (E_RNA) where: Base-Base interactions energy: -118.031 where: short stacking energy: -79.360 Base-Backbone interact. energy: 0.114 local terms energy: -120.716193 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -11.956 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -204.599646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.599646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.599646 (E_RNA) where: Base-Base interactions energy: -113.293 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.563 local terms energy: -90.743226 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -4.459 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -146.292093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.292093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.292093 (E_RNA) where: Base-Base interactions energy: -48.319 where: short stacking energy: -46.701 Base-Backbone interact. energy: 0.175 local terms energy: -98.148039 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: 0.733 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -552.547775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547775 (E_RNA) where: Base-Base interactions energy: -353.879 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.022 local terms energy: -198.646377 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -54.333 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -545.951211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951211 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.444 local terms energy: -175.297312 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -54.279 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -540.796868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796868 (E_RNA) where: Base-Base interactions energy: -350.800 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.088 local terms energy: -189.908896 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -54.329 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -517.190452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.190452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.190452 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.151 local terms energy: -158.480289 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -45.142 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -478.471168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.471168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471168 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.845 local terms energy: -146.248920 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.463 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -426.225915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.225915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.225915 (E_RNA) where: Base-Base interactions energy: -275.205 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.614 local terms energy: -150.406780 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -36.579 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -321.619712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.619712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.619712 (E_RNA) where: Base-Base interactions energy: -188.526 where: short stacking energy: -95.789 Base-Backbone interact. energy: 1.974 local terms energy: -135.067534 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -14.836 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -155.063572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.063572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.063572 (E_RNA) where: Base-Base interactions energy: -71.583 where: short stacking energy: -48.140 Base-Backbone interact. energy: -1.482 local terms energy: -81.998210 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: 2.824 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -203.674821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.674821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.674821 (E_RNA) where: Base-Base interactions energy: -92.682 where: short stacking energy: -56.353 Base-Backbone interact. energy: -1.817 local terms energy: -109.175691 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -2.344 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -147.771252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.771252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.771252 (E_RNA) where: Base-Base interactions energy: -53.706 where: short stacking energy: -48.757 Base-Backbone interact. energy: 0.781 local terms energy: -94.846379 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -14.389 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -540.972551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.972551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972551 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.082 local terms energy: -173.978325 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -557.258805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258805 (E_RNA) where: Base-Base interactions energy: -366.548 where: short stacking energy: -172.756 Base-Backbone interact. energy: -1.250 local terms energy: -189.461056 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -532.640606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.640606 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.047 local terms energy: -181.418024 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -55.396 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -516.727478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.727478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727478 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.112 local terms energy: -166.318511 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -52.470 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -506.741433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.741433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741433 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.312 local terms energy: -166.218132 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -52.366 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: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -425.575572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.575572 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -120.682 Base-Backbone interact. energy: 0.942 local terms energy: -157.659825 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -39.676 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -330.351161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351161 (E_RNA) where: Base-Base interactions energy: -192.832 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.466 local terms energy: -137.053015 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -26.265 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -176.558574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.558574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.558574 (E_RNA) where: Base-Base interactions energy: -65.524 where: short stacking energy: -64.086 Base-Backbone interact. energy: 0.241 local terms energy: -111.275865 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -11.289 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -150.471906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.471906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.471906 (E_RNA) where: Base-Base interactions energy: -58.743 where: short stacking energy: -47.803 Base-Backbone interact. energy: -0.433 local terms energy: -91.295235 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -0.029 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -135.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.479392 (E_RNA) where: Base-Base interactions energy: -44.425 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.755 local terms energy: -90.299666 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: 5.678 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -551.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767055 (E_RNA) where: Base-Base interactions energy: -371.515 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.834 local terms energy: -179.418557 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -54.945 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -549.523166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.523166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.523166 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -170.437 Base-Backbone interact. energy: -1.091 local terms energy: -183.578685 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -57.390 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -538.006488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006488 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -157.804 Base-Backbone interact. energy: 0.366 local terms energy: -175.928239 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.544 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -509.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643246 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.204 local terms energy: -148.122088 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -52.382 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -495.621541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.621541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.621541 (E_RNA) where: Base-Base interactions energy: -336.167 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.236 local terms energy: -159.217871 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -45.593 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -429.472313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.472313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.472313 (E_RNA) where: Base-Base interactions energy: -281.982 where: short stacking energy: -117.647 Base-Backbone interact. energy: 0.370 local terms energy: -147.860148 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -32.768 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: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -318.402435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.402435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.402435 (E_RNA) where: Base-Base interactions energy: -178.988 where: short stacking energy: -103.117 Base-Backbone interact. energy: -0.091 local terms energy: -139.323317 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -25.606 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -189.952772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.952772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.952772 (E_RNA) where: Base-Base interactions energy: -92.182 where: short stacking energy: -42.777 Base-Backbone interact. energy: 0.030 local terms energy: -97.801008 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -0.363 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -155.569357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.569357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.569357 (E_RNA) where: Base-Base interactions energy: -49.883 where: short stacking energy: -32.697 Base-Backbone interact. energy: 0.118 local terms energy: -105.804268 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -6.004 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -138.836895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.836895 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -46.230 Base-Backbone interact. energy: -0.735 local terms energy: -82.733735 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: 0.248 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -560.668894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668894 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.056 local terms energy: -179.804176 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -49.809 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -542.324917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.324917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.324917 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.181 local terms energy: -168.342489 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -53.003 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -511.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.233825 (E_RNA) where: Base-Base interactions energy: -347.534 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.128 local terms energy: -163.572120 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.716 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -511.454000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454000 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -158.733 Base-Backbone interact. energy: 0.090 local terms energy: -165.225344 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -52.068 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -503.279542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.279542 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.271 local terms energy: -167.037619 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.010 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -424.811168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.811168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.811168 (E_RNA) where: Base-Base interactions energy: -283.952 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.966 local terms energy: -139.893170 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -28.922 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: 426 Temperature: 1.200000 Total energy: -313.047594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.047594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047594 (E_RNA) where: Base-Base interactions energy: -183.011 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.735 local terms energy: -129.302045 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -220.818060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.818060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.818060 (E_RNA) where: Base-Base interactions energy: -109.777 where: short stacking energy: -67.044 Base-Backbone interact. energy: -0.237 local terms energy: -110.804786 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -12.164 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -166.452991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.452991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.452991 (E_RNA) where: Base-Base interactions energy: -59.994 where: short stacking energy: -59.041 Base-Backbone interact. energy: 4.776 local terms energy: -111.234400 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -9.586 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -157.324144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.324144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.324144 (E_RNA) where: Base-Base interactions energy: -72.178 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.152 local terms energy: -84.993878 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -10.564 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -553.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478793 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.142 local terms energy: -168.916015 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.727 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -536.976698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976698 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -164.189 Base-Backbone interact. energy: -1.606 local terms energy: -165.000138 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.153 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -523.030126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.030126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030126 (E_RNA) where: Base-Base interactions energy: -343.231 where: short stacking energy: -161.183 Base-Backbone interact. energy: -1.437 local terms energy: -178.361669 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.373 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -512.576444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576444 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.081 local terms energy: -159.840354 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -52.043 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -472.699902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.699902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.699902 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.197 local terms energy: -152.557674 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.585 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -447.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.985732 (E_RNA) where: Base-Base interactions energy: -298.828 where: short stacking energy: -136.614 Base-Backbone interact. energy: -0.363 local terms energy: -148.795144 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -38.026 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: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -321.359670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.359670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.359670 (E_RNA) where: Base-Base interactions energy: -179.959 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.033 local terms energy: -141.367101 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -24.352 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -276.553326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.553326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.553326 (E_RNA) where: Base-Base interactions energy: -158.258 where: short stacking energy: -77.241 Base-Backbone interact. energy: 1.007 local terms energy: -119.302454 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -16.915 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -184.027668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027668 (E_RNA) where: Base-Base interactions energy: -108.011 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.747 local terms energy: -75.269324 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: 0.387 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -137.357413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357413 (E_RNA) where: Base-Base interactions energy: -42.063 where: short stacking energy: -37.321 Base-Backbone interact. energy: -0.167 local terms energy: -95.127090 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: 5.205 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -542.187933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187933 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.406 local terms energy: -176.701560 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -24.544 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -538.211053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211053 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.333 local terms energy: -161.810709 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -48.177 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -523.882500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.882500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882500 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.988 local terms energy: -158.187392 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.468 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -528.530564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.530564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.530564 (E_RNA) where: Base-Base interactions energy: -353.552 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.558 local terms energy: -174.420676 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -483.850445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.850445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850445 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -132.968 Base-Backbone interact. energy: -0.519 local terms energy: -164.872748 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.264 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -450.170064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.170064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.170064 (E_RNA) where: Base-Base interactions energy: -298.710 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.232 local terms energy: -151.228569 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -39.022 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -305.652389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.652389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652389 (E_RNA) where: Base-Base interactions energy: -195.449 where: short stacking energy: -97.589 Base-Backbone interact. energy: -1.913 local terms energy: -108.290599 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -288.848327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.848327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.848327 (E_RNA) where: Base-Base interactions energy: -178.482 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.733 local terms energy: -109.632809 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -165.533272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.533272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.533272 (E_RNA) where: Base-Base interactions energy: -67.517 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.633 local terms energy: -97.383172 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -4.125 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -155.487377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.487377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.487377 (E_RNA) where: Base-Base interactions energy: -57.957 where: short stacking energy: -57.957 Base-Backbone interact. energy: 3.062 local terms energy: -100.592377 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -3.693 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -554.711917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711917 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.831 local terms energy: -186.495070 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -54.962 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -547.539543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539543 (E_RNA) where: Base-Base interactions energy: -367.702 where: short stacking energy: -161.251 Base-Backbone interact. energy: -2.462 local terms energy: -177.375491 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.570 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -540.884733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.884733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884733 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.024 local terms energy: -166.884742 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -510.712162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.712162 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -138.705 Base-Backbone interact. energy: -1.506 local terms energy: -168.427971 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.769 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -497.858075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.858075 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.207 local terms energy: -166.214511 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -454.256706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256706 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.146 local terms energy: -145.095045 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -42.079 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -322.297736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.297736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.297736 (E_RNA) where: Base-Base interactions energy: -190.540 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.719 local terms energy: -131.038990 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -31.961 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -305.039008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.039008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.039008 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.325 local terms energy: -119.431946 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -22.319 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -163.328138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.328138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.328138 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -52.100 Base-Backbone interact. energy: 0.175 local terms energy: -102.613783 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -0.041 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -163.782706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.782706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.782706 (E_RNA) where: Base-Base interactions energy: -65.768 where: short stacking energy: -37.674 Base-Backbone interact. energy: 0.870 local terms energy: -98.883821 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: 3.416 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -557.054870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054870 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.126 local terms energy: -184.864625 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -52.437 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -547.712913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712913 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.035 local terms energy: -182.681403 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -27.782 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -541.212567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.212567 (E_RNA) where: Base-Base interactions energy: -368.543 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.385 local terms energy: -172.284541 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -54.902 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: 430 Temperature: 1.050000 Total energy: -528.101380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101380 (E_RNA) where: Base-Base interactions energy: -355.370 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.003 local terms energy: -172.727952 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.790 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -464.327667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.327667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327667 (E_RNA) where: Base-Base interactions energy: -312.110 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.215 local terms energy: -152.003083 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.872 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -490.295537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.295537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295537 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.189 local terms energy: -157.000812 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.322 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -358.750127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.750127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.750127 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -119.341 Base-Backbone interact. energy: 0.574 local terms energy: -134.602137 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -25.186 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: 430 Temperature: 1.250000 Total energy: -269.978700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.978700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.978700 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.393 local terms energy: -118.667875 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -15.967 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -183.948092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.948092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.948092 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -59.425 Base-Backbone interact. energy: 0.024 local terms energy: -96.330825 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -2.981 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -154.372215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.372215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.372215 (E_RNA) where: Base-Base interactions energy: -57.056 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.621 local terms energy: -96.695616 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -5.607 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -549.124323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124323 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -157.561 Base-Backbone interact. energy: 1.326 local terms energy: -180.094213 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.312 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -551.848955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.848955 (E_RNA) where: Base-Base interactions energy: -367.368 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.117 local terms energy: -184.363926 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -58.294 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -529.831492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.831492 (E_RNA) where: Base-Base interactions energy: -361.264 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.043 local terms energy: -168.524729 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -55.087 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -520.166839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166839 (E_RNA) where: Base-Base interactions energy: -347.831 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.617 local terms energy: -171.718973 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.646 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -452.417366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.417366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.417366 (E_RNA) where: Base-Base interactions energy: -300.112 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.224 local terms energy: -152.081961 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -35.711 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -471.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.663982 (E_RNA) where: Base-Base interactions energy: -310.461 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.109 local terms energy: -161.094134 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -46.755 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -372.446807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446807 (E_RNA) where: Base-Base interactions energy: -217.043 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.510 local terms energy: -154.893841 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.694 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -323.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.614776 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.165 local terms energy: -126.092720 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.363 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -190.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.084292 (E_RNA) where: Base-Base interactions energy: -84.593 where: short stacking energy: -51.161 Base-Backbone interact. energy: 2.904 local terms energy: -108.395147 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -151.763960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.763960 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -49.701 Base-Backbone interact. energy: -1.098 local terms energy: -100.398900 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -1.005 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -563.726812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.726812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726812 (E_RNA) where: Base-Base interactions energy: -381.540 where: short stacking energy: -175.692 Base-Backbone interact. energy: 0.095 local terms energy: -182.281778 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -54.752 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -540.063406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063406 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.036 local terms energy: -177.263158 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -52.693 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -532.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690262 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.754 local terms energy: -168.977867 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -18.727 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -528.561453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561453 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.371 local terms energy: -175.626957 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -56.530 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -499.454178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454178 (E_RNA) where: Base-Base interactions energy: -340.503 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.059 local terms energy: -158.892446 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.230 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -426.575683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.575683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.575683 (E_RNA) where: Base-Base interactions energy: -275.430 where: short stacking energy: -107.530 Base-Backbone interact. energy: -1.247 local terms energy: -149.898144 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -32.824 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -318.616065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.616065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.616065 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.573 local terms energy: -128.321319 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -27.729 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -344.629230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.629230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.629230 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.384 local terms energy: -139.837423 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -27.455 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -200.053764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.053764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.053764 (E_RNA) where: Base-Base interactions energy: -112.582 where: short stacking energy: -51.552 Base-Backbone interact. energy: 1.607 local terms energy: -89.078778 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -11.499 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -162.734011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.734011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.734011 (E_RNA) where: Base-Base interactions energy: -65.747 where: short stacking energy: -42.940 Base-Backbone interact. energy: -1.114 local terms energy: -95.873173 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: 4.176 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: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -572.238489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238489 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.106 local terms energy: -183.053787 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -55.621 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: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -535.664090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.664090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664090 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.355 local terms energy: -177.325960 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -531.381852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.381852 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -174.089 Base-Backbone interact. energy: 0.266 local terms energy: -160.159578 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -54.147 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -504.188982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.188982 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.478 local terms energy: -164.126124 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.416 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -479.622156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.622156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.622156 (E_RNA) where: Base-Base interactions energy: -320.053 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.085 local terms energy: -159.484065 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -45.054 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -421.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.667394 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.313 local terms energy: -145.935332 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -36.397 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -312.063993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.063993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.063993 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.891 local terms energy: -116.329930 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -15.369 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -331.911631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.911631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.911631 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.234 local terms energy: -109.110716 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -20.326 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -211.834797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.834797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.834797 (E_RNA) where: Base-Base interactions energy: -94.191 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.674 local terms energy: -116.969256 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -7.210 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -151.969157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.969157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.969157 (E_RNA) where: Base-Base interactions energy: -58.303 where: short stacking energy: -54.278 Base-Backbone interact. energy: 0.181 local terms energy: -93.847143 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: 1.371 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -575.416211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416211 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.016 local terms energy: -183.617552 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -55.907 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -528.940455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.940455 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.511 local terms energy: -172.228666 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.621 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -533.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.012602 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.108 local terms energy: -172.260906 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.804 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -517.409235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409235 (E_RNA) where: Base-Base interactions energy: -348.709 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.102 local terms energy: -168.598387 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.702 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -487.449043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.449043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449043 (E_RNA) where: Base-Base interactions energy: -330.312 where: short stacking energy: -146.371 Base-Backbone interact. energy: -1.127 local terms energy: -156.010649 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.588 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -420.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.162736 (E_RNA) where: Base-Base interactions energy: -270.588 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.373 local terms energy: -149.201314 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -37.811 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -361.000903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.000903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.000903 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -113.803 Base-Backbone interact. energy: 0.555 local terms energy: -132.557485 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -30.167 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -287.108333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.108333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.108333 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.466 local terms energy: -114.119286 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -17.597 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -237.858650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.858650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.858650 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.207 local terms energy: -99.293355 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -8.043 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -152.027716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.027716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.027716 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -41.474 Base-Backbone interact. energy: -0.587 local terms energy: -97.558384 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: 4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -566.346801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346801 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.259 local terms energy: -173.796208 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -53.745 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -550.182263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182263 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.182 local terms energy: -171.625034 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -50.749 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -530.058668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.058668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058668 (E_RNA) where: Base-Base interactions energy: -360.581 where: short stacking energy: -158.778 Base-Backbone interact. energy: 1.551 local terms energy: -171.028683 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.608 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -529.031895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031895 (E_RNA) where: Base-Base interactions energy: -348.922 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.992 local terms energy: -179.117393 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -52.145 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -493.415394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415394 (E_RNA) where: Base-Base interactions energy: -328.774 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.193 local terms energy: -164.448980 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -48.322 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -451.439638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.439638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.439638 (E_RNA) where: Base-Base interactions energy: -292.073 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.581 local terms energy: -158.785514 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -38.166 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -398.049232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.049232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.049232 (E_RNA) where: Base-Base interactions energy: -254.012 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.319 local terms energy: -143.718229 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.894 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: 435 Temperature: 1.250000 Total energy: -282.217246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.217246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217246 (E_RNA) where: Base-Base interactions energy: -165.004 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.207 local terms energy: -117.006317 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -24.403 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -204.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.928314 (E_RNA) where: Base-Base interactions energy: -95.580 where: short stacking energy: -50.086 Base-Backbone interact. energy: 2.008 local terms energy: -111.356446 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -157.337969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.337969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.337969 (E_RNA) where: Base-Base interactions energy: -69.222 where: short stacking energy: -34.139 Base-Backbone interact. energy: -2.306 local terms energy: -85.809595 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: 5.438 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -565.296333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296333 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -186.275 Base-Backbone interact. energy: -0.259 local terms energy: -183.230762 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -58.231 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -541.668357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668357 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.298 local terms energy: -182.749338 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -52.429 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -535.336771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.336771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.336771 (E_RNA) where: Base-Base interactions energy: -352.179 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.162 local terms energy: -182.994967 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -55.044 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -530.995088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.995088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995088 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.062 local terms energy: -168.965957 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.099 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -499.924266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.924266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.924266 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.030 local terms energy: -150.678546 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -46.359 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -458.354772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.354772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.354772 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -133.453 Base-Backbone interact. energy: 1.435 local terms energy: -155.196045 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -42.111 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -393.295247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.295247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.295247 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.565 local terms energy: -123.538532 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.222 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -281.707430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.707430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.707430 (E_RNA) where: Base-Base interactions energy: -172.084 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.714 local terms energy: -108.908781 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -194.103509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.103509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.103509 (E_RNA) where: Base-Base interactions energy: -90.172 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.759 local terms energy: -103.172959 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -11.772 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -146.603017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.603017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.603017 (E_RNA) where: Base-Base interactions energy: -43.411 where: short stacking energy: -42.524 Base-Backbone interact. energy: 0.938 local terms energy: -104.129943 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -4.014 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -566.573871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573871 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -188.516 Base-Backbone interact. energy: -0.585 local terms energy: -188.010545 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -56.041 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -534.003850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.003850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003850 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.240 local terms energy: -166.348054 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.817 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -524.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.136837 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.871 local terms energy: -157.799091 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -41.459 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -511.742238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742238 (E_RNA) where: Base-Base interactions energy: -349.388 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.085 local terms energy: -162.268845 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -50.261 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: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -513.847175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847175 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.074 local terms energy: -163.374147 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -54.790 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -478.666422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666422 (E_RNA) where: Base-Base interactions energy: -322.167 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.624 local terms energy: -155.875267 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -49.063 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -397.377017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.377017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377017 (E_RNA) where: Base-Base interactions energy: -266.545 where: short stacking energy: -120.886 Base-Backbone interact. energy: 3.325 local terms energy: -134.157619 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -30.366 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -304.488298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.488298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.488298 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -93.622 Base-Backbone interact. energy: -0.828 local terms energy: -122.594798 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -19.871 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -186.783108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.783108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.783108 (E_RNA) where: Base-Base interactions energy: -85.415 where: short stacking energy: -60.029 Base-Backbone interact. energy: 3.194 local terms energy: -104.562206 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -9.045 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -149.760098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.760098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.760098 (E_RNA) where: Base-Base interactions energy: -65.579 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.376 local terms energy: -83.804985 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: 2.602 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -558.145182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145182 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -166.073 Base-Backbone interact. energy: -1.329 local terms energy: -179.056035 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -560.549603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549603 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -169.285 Base-Backbone interact. energy: 0.241 local terms energy: -188.627314 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -59.095 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -519.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759156 (E_RNA) where: Base-Base interactions energy: -341.524 where: short stacking energy: -166.370 Base-Backbone interact. energy: -1.586 local terms energy: -176.649909 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -52.692 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -525.977118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.977118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.977118 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.152 local terms energy: -159.562454 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -47.882 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -521.113720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.113720 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.359 local terms energy: -169.815208 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -54.522 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -455.801729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.801729 (E_RNA) where: Base-Base interactions energy: -296.236 where: short stacking energy: -123.381 Base-Backbone interact. energy: 0.494 local terms energy: -160.059741 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -33.829 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -363.063116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.063116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.063116 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -105.196 Base-Backbone interact. energy: -2.552 local terms energy: -124.649872 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -27.600 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -288.941190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.941190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.941190 (E_RNA) where: Base-Base interactions energy: -174.326 where: short stacking energy: -99.753 Base-Backbone interact. energy: -1.392 local terms energy: -113.222904 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -19.301 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -149.768958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.768958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.768958 (E_RNA) where: Base-Base interactions energy: -58.238 where: short stacking energy: -42.522 Base-Backbone interact. energy: 4.501 local terms energy: -96.032473 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: 6.596 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -143.628984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.628984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.628984 (E_RNA) where: Base-Base interactions energy: -58.259 where: short stacking energy: -44.529 Base-Backbone interact. energy: 1.267 local terms energy: -86.636827 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 2.720 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -561.791672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791672 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.105 local terms energy: -185.353907 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -52.120 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -561.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771022 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -185.040 Base-Backbone interact. energy: 1.249 local terms energy: -185.893608 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -58.464 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -521.105618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.105618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.105618 (E_RNA) where: Base-Base interactions energy: -339.443 where: short stacking energy: -162.140 Base-Backbone interact. energy: 0.335 local terms energy: -181.997266 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -53.745 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: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -515.036815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.036815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.036815 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.006 local terms energy: -175.507752 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -54.338 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: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -503.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511146 (E_RNA) where: Base-Base interactions energy: -329.763 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.011 local terms energy: -173.736840 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.622 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -438.589727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.589727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589727 (E_RNA) where: Base-Base interactions energy: -290.559 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.299 local terms energy: -147.731951 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -37.014 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -360.985997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.985997 (E_RNA) where: Base-Base interactions energy: -226.254 where: short stacking energy: -104.864 Base-Backbone interact. energy: -0.044 local terms energy: -134.687355 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -30.225 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -273.912626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.912626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.912626 (E_RNA) where: Base-Base interactions energy: -155.412 where: short stacking energy: -95.636 Base-Backbone interact. energy: 0.134 local terms energy: -118.633817 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -20.930 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -157.756975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.756975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.756975 (E_RNA) where: Base-Base interactions energy: -55.894 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.077 local terms energy: -101.785692 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -5.324 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -148.227784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.227784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.227784 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -43.847 Base-Backbone interact. energy: 2.173 local terms energy: -100.966672 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -2.341 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -557.734265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734265 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.600 local terms energy: -174.885837 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -56.160 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -527.612733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.612733 (E_RNA) where: Base-Base interactions energy: -351.485 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.536 local terms energy: -175.591303 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.754 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -540.297277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297277 (E_RNA) where: Base-Base interactions energy: -356.316 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.048 local terms energy: -183.933376 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -54.279 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -504.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.576435 (E_RNA) where: Base-Base interactions energy: -330.275 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.020 local terms energy: -174.281021 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.700 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -467.054619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.054619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.054619 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.554 local terms energy: -156.228415 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -38.768 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -486.412946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.412946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.412946 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -146.995 Base-Backbone interact. energy: -1.026 local terms energy: -157.331097 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -40.805 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: 440 Temperature: 1.200000 Total energy: -241.174345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.174345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.174345 (E_RNA) where: Base-Base interactions energy: -131.813 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.594 local terms energy: -108.767008 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -4.817 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -348.672170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.672170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.672170 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -113.245 Base-Backbone interact. energy: 0.303 local terms energy: -110.493767 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -24.271 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -148.171246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.171246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.171246 (E_RNA) where: Base-Base interactions energy: -55.912 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.160 local terms energy: -92.099747 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -146.775452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.775452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.775452 (E_RNA) where: Base-Base interactions energy: -42.384 where: short stacking energy: -39.671 Base-Backbone interact. energy: 0.005 local terms energy: -104.396493 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: 1.624 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -554.746741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.746741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746741 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -181.526 Base-Backbone interact. energy: -0.583 local terms energy: -187.500215 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -56.426 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -557.877713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877713 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.215 local terms energy: -175.827153 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -57.792 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -537.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153248 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.216 local terms energy: -179.983263 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -27.493 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -497.614874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614874 (E_RNA) where: Base-Base interactions energy: -345.419 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.406 local terms energy: -151.789219 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -490.909409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.909409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909409 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -154.398 Base-Backbone interact. energy: -1.804 local terms energy: -158.116942 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.577 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -484.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.630025 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.458 local terms energy: -154.202960 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -49.616 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -263.223954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.223954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.223954 (E_RNA) where: Base-Base interactions energy: -145.675 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.486 local terms energy: -117.063107 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -15.611 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -365.407393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.407393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.407393 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.453 local terms energy: -137.019309 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -149.362420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.362420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.362420 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -35.464 Base-Backbone interact. energy: 0.345 local terms energy: -98.164288 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.506 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -155.603826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.603826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.603826 (E_RNA) where: Base-Base interactions energy: -52.613 where: short stacking energy: -46.230 Base-Backbone interact. energy: 1.052 local terms energy: -104.043070 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -4.740 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -550.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587960 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -170.858 Base-Backbone interact. energy: -1.011 local terms energy: -174.195743 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -54.412 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -536.914880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.914880 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.117 local terms energy: -168.503399 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -548.723570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723570 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.006 local terms energy: -170.100458 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -57.265 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -497.153033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.153033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.153033 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.600 local terms energy: -155.157567 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.347 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -501.589314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589314 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.379 local terms energy: -160.919241 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -46.918 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -442.009407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.009407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.009407 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.367 local terms energy: -147.236937 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -35.923 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -416.017965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.017965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.017965 (E_RNA) where: Base-Base interactions energy: -286.020 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.008 local terms energy: -129.989971 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -36.700 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: 442 Temperature: 1.250000 Total energy: -269.167189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167189 (E_RNA) where: Base-Base interactions energy: -149.858 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.157 local terms energy: -119.151519 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -20.760 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -173.420224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.420224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.420224 (E_RNA) where: Base-Base interactions energy: -91.491 where: short stacking energy: -58.206 Base-Backbone interact. energy: -1.354 local terms energy: -80.575422 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -7.715 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -170.092832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.092832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.092832 (E_RNA) where: Base-Base interactions energy: -61.493 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.476 local terms energy: -108.123449 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -6.721 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -567.425927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425927 (E_RNA) where: Base-Base interactions energy: -386.813 where: short stacking energy: -178.391 Base-Backbone interact. energy: -0.112 local terms energy: -180.501637 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -57.149 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -550.752928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752928 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.954 local terms energy: -169.474010 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -54.282 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -522.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.605876 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.738 local terms energy: -164.241301 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.807 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -514.068683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068683 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -166.171 Base-Backbone interact. energy: 2.259 local terms energy: -151.677436 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -502.944400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944400 (E_RNA) where: Base-Base interactions energy: -350.867 where: short stacking energy: -159.124 Base-Backbone interact. energy: 1.474 local terms energy: -153.551300 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -47.509 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -475.622391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.622391 (E_RNA) where: Base-Base interactions energy: -325.416 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.950 local terms energy: -149.256864 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.787 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -406.262263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.262263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.262263 (E_RNA) where: Base-Base interactions energy: -265.430 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.874 local terms energy: -139.957746 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.076 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: 443 Temperature: 1.250000 Total energy: -282.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.421746 (E_RNA) where: Base-Base interactions energy: -168.103 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.896 local terms energy: -113.422218 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -158.522329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.522329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.522329 (E_RNA) where: Base-Base interactions energy: -50.107 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.779 local terms energy: -107.636205 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -0.516 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -147.597126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.597126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.597126 (E_RNA) where: Base-Base interactions energy: -57.438 where: short stacking energy: -44.399 Base-Backbone interact. energy: -0.660 local terms energy: -89.499254 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: 0.837 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -571.179624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179624 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.305 local terms energy: -183.508302 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -56.648 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -547.961206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.961206 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -168.336 Base-Backbone interact. energy: -1.758 local terms energy: -175.375003 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -56.339 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -511.137110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.137110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.137110 (E_RNA) where: Base-Base interactions energy: -343.490 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.334 local terms energy: -167.313128 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -44.254 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -520.227154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227154 (E_RNA) where: Base-Base interactions energy: -348.817 where: short stacking energy: -164.292 Base-Backbone interact. energy: 1.443 local terms energy: -172.852961 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -514.501291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.501291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501291 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.026 local terms energy: -169.377118 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.516 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -470.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.748096 (E_RNA) where: Base-Base interactions energy: -322.825 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.153 local terms energy: -147.769555 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -45.739 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -394.112630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.112630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112630 (E_RNA) where: Base-Base interactions energy: -272.790 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.296 local terms energy: -121.026498 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -28.486 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -303.073650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.073650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.073650 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.746 local terms energy: -112.528564 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -7.809 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -154.402568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.402568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.402568 (E_RNA) where: Base-Base interactions energy: -56.443 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.185 local terms energy: -97.774829 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -3.649 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -150.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.376904 (E_RNA) where: Base-Base interactions energy: -60.771 where: short stacking energy: -47.663 Base-Backbone interact. energy: 1.338 local terms energy: -90.944094 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: 2.226 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -562.590692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590692 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.049 local terms energy: -184.685876 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -52.922 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: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -543.569279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569279 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -173.189 Base-Backbone interact. energy: -1.679 local terms energy: -176.004302 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.315 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -519.220458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.220458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.220458 (E_RNA) where: Base-Base interactions energy: -357.208 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.405 local terms energy: -161.608028 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -48.790 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -497.992835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.992835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.992835 (E_RNA) where: Base-Base interactions energy: -337.265 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.108 local terms energy: -160.619849 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -517.982695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982695 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -158.454 Base-Backbone interact. energy: -1.382 local terms energy: -158.454302 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -412.915759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.915759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.915759 (E_RNA) where: Base-Base interactions energy: -272.674 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.642 local terms energy: -139.599569 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -433.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.893321 (E_RNA) where: Base-Base interactions energy: -280.555 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.390 local terms energy: -152.947947 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.202 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -231.478080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.478080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.478080 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -67.223 Base-Backbone interact. energy: 4.008 local terms energy: -122.467726 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -5.911 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -159.381500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.381500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.381500 (E_RNA) where: Base-Base interactions energy: -64.315 where: short stacking energy: -64.315 Base-Backbone interact. energy: 0.164 local terms energy: -95.229736 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -3.057 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -148.570330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.570330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.570330 (E_RNA) where: Base-Base interactions energy: -49.433 where: short stacking energy: -32.082 Base-Backbone interact. energy: -0.955 local terms energy: -98.181515 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -1.492 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -564.461696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461696 (E_RNA) where: Base-Base interactions energy: -375.881 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.030 local terms energy: -188.550850 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -53.968 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: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -536.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447784 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.151 local terms energy: -171.574041 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.806 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -517.552723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552723 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.514 local terms energy: -161.234243 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -43.720 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -512.077204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.077204 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.102 local terms energy: -172.370389 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.731 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -488.833034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.833034 (E_RNA) where: Base-Base interactions energy: -323.460 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.593 local terms energy: -164.780209 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.137 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -442.591987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.591987 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -127.174 Base-Backbone interact. energy: -1.927 local terms energy: -155.523371 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -35.279 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -423.896989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.896989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896989 (E_RNA) where: Base-Base interactions energy: -290.660 where: short stacking energy: -126.590 Base-Backbone interact. energy: -1.234 local terms energy: -132.003352 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -31.170 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: 446 Temperature: 1.250000 Total energy: -256.313357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.313357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.313357 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.282 local terms energy: -103.319381 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -17.135 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -155.606153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.606153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.606153 (E_RNA) where: Base-Base interactions energy: -58.861 where: short stacking energy: -44.140 Base-Backbone interact. energy: 0.579 local terms energy: -97.324553 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -3.982 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -150.035888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.035888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.035888 (E_RNA) where: Base-Base interactions energy: -50.725 where: short stacking energy: -47.234 Base-Backbone interact. energy: -1.665 local terms energy: -97.646574 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 1.782 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -551.770124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.770124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770124 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.003 local terms energy: -177.651240 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -58.950 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -533.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130377 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.004 local terms energy: -167.923165 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -53.401 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -533.357062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.357062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.357062 (E_RNA) where: Base-Base interactions energy: -349.297 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.185 local terms energy: -183.874619 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -54.885 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -488.362505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.362505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362505 (E_RNA) where: Base-Base interactions energy: -319.976 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.101 local terms energy: -168.284785 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.838 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -491.789785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.789785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.789785 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -147.851 Base-Backbone interact. energy: 0.416 local terms energy: -168.685718 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -43.086 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -463.506925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.506925 (E_RNA) where: Base-Base interactions energy: -313.004 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.827 local terms energy: -149.676232 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.176 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -408.762500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.762500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.762500 (E_RNA) where: Base-Base interactions energy: -274.909 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.359 local terms energy: -133.494278 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -21.022 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -171.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.941418 (E_RNA) where: Base-Base interactions energy: -65.053 where: short stacking energy: -58.217 Base-Backbone interact. energy: 0.264 local terms energy: -107.152101 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -2.034 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -228.904961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.904961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.904961 (E_RNA) where: Base-Base interactions energy: -120.187 where: short stacking energy: -57.839 Base-Backbone interact. energy: -0.551 local terms energy: -108.167013 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -6.535 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -200.995969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.995969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.995969 (E_RNA) where: Base-Base interactions energy: -100.592 where: short stacking energy: -50.132 Base-Backbone interact. energy: -1.764 local terms energy: -98.639523 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -1.983 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -570.389680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389680 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.045 local terms energy: -176.940523 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -56.037 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -544.252152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252152 (E_RNA) where: Base-Base interactions energy: -359.848 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.338 local terms energy: -184.066954 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -53.306 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -520.889952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.889952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.889952 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -159.501 Base-Backbone interact. energy: -1.374 local terms energy: -163.990855 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.022 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -522.352698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.352698 (E_RNA) where: Base-Base interactions energy: -353.335 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.132 local terms energy: -168.885730 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.231 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -476.191823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.191823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191823 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.674 local terms energy: -166.449057 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.971 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: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -486.566515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566515 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.777 local terms energy: -153.747721 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -41.400 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -423.517108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.517108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.517108 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.455 local terms energy: -147.721624 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.919 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -182.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.814253 (E_RNA) where: Base-Base interactions energy: -65.459 where: short stacking energy: -51.122 Base-Backbone interact. energy: -1.205 local terms energy: -116.151010 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -17.258 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -248.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.245507 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -73.572 Base-Backbone interact. energy: 0.177 local terms energy: -103.615326 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -12.033 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -235.832873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.832873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.832873 (E_RNA) where: Base-Base interactions energy: -129.183 where: short stacking energy: -82.583 Base-Backbone interact. energy: 5.715 local terms energy: -112.364412 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -21.481 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -564.950427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.950427 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.003 local terms energy: -179.376545 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -57.727 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: 449 Temperature: 0.950000 Total energy: -547.732251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732251 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.063 local terms energy: -176.261705 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -54.913 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -538.172809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172809 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.778 local terms energy: -180.262528 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.605 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: 449 Temperature: 1.050000 Total energy: -517.648180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.648180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.648180 (E_RNA) where: Base-Base interactions energy: -346.483 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.668 local terms energy: -170.497714 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.287 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -485.385945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.385945 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.176 local terms energy: -153.052439 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -43.991 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -485.736749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736749 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.381 local terms energy: -156.444206 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -43.533 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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -455.472275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.472275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.472275 (E_RNA) where: Base-Base interactions energy: -314.146 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.587 local terms energy: -140.739525 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -40.566 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -276.424844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.424844 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -78.137 Base-Backbone interact. energy: 3.035 local terms energy: -126.196730 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -18.879 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -167.964081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.964081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.964081 (E_RNA) where: Base-Base interactions energy: -72.216 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.686 local terms energy: -95.062150 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 1.576 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -197.770614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.770614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.770614 (E_RNA) where: Base-Base interactions energy: -96.785 where: short stacking energy: -53.295 Base-Backbone interact. energy: -0.165 local terms energy: -100.820375 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -3.664 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -550.964355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.964355 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.015 local terms energy: -158.034162 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -547.487225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487225 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.843 local terms energy: -174.461909 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -52.837 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: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -539.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602327 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -179.889 Base-Backbone interact. energy: -0.818 local terms energy: -165.726271 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.093 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -538.783109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783109 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.389 local terms energy: -172.164881 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -41.739 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -509.430578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.430578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.430578 (E_RNA) where: Base-Base interactions energy: -340.923 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.159 local terms energy: -168.349008 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -47.922 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -465.330165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.330165 (E_RNA) where: Base-Base interactions energy: -319.368 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.673 local terms energy: -145.288811 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -45.589 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -434.411714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.411714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.411714 (E_RNA) where: Base-Base interactions energy: -283.401 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.795 local terms energy: -150.216049 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -287.517638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.517638 (E_RNA) where: Base-Base interactions energy: -151.478 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.061 local terms energy: -135.978284 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -25.238 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -155.198646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.198646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.198646 (E_RNA) where: Base-Base interactions energy: -56.728 where: short stacking energy: -53.620 Base-Backbone interact. energy: 1.109 local terms energy: -99.579341 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -9.980 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: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -149.156476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.156476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.156476 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -56.761 Base-Backbone interact. energy: 2.498 local terms energy: -90.483530 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -1.937 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -559.225091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225091 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -171.832 Base-Backbone interact. energy: -1.593 local terms energy: -174.241912 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.333 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -541.992715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992715 (E_RNA) where: Base-Base interactions energy: -365.684 where: short stacking energy: -175.742 Base-Backbone interact. energy: -1.033 local terms energy: -175.275644 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -519.614968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.614968 (E_RNA) where: Base-Base interactions energy: -349.820 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.453 local terms energy: -169.341138 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.566 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -527.629071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629071 (E_RNA) where: Base-Base interactions energy: -349.681 where: short stacking energy: -159.873 Base-Backbone interact. energy: 0.329 local terms energy: -178.277441 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.074 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -502.457150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.457150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.457150 (E_RNA) where: Base-Base interactions energy: -339.138 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.450 local terms energy: -162.870027 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.109 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: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -458.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.224518 (E_RNA) where: Base-Base interactions energy: -306.010 where: short stacking energy: -149.000 Base-Backbone interact. energy: 1.787 local terms energy: -154.001104 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -473.239524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.239524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.239524 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -153.093 Base-Backbone interact. energy: -1.549 local terms energy: -163.862007 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -46.015 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -250.122286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.122286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.122286 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -87.660 Base-Backbone interact. energy: 1.260 local terms energy: -114.609228 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -8.577 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -163.425399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.425399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.425399 (E_RNA) where: Base-Base interactions energy: -47.710 where: short stacking energy: -37.484 Base-Backbone interact. energy: -0.842 local terms energy: -114.873624 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: 2.366 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -159.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.565298 (E_RNA) where: Base-Base interactions energy: -73.252 where: short stacking energy: -58.241 Base-Backbone interact. energy: 0.482 local terms energy: -86.795072 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -10.083 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -564.684013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684013 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -171.518 Base-Backbone interact. energy: -1.862 local terms energy: -170.205915 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -55.008 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -555.412880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.412880 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -182.232 Base-Backbone interact. energy: 0.233 local terms energy: -185.016556 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -58.144 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -536.695974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.695974 (E_RNA) where: Base-Base interactions energy: -362.297 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.016 local terms energy: -174.383688 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -53.442 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -520.451007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451007 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.517 local terms energy: -165.022983 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.728 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: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -455.731782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731782 (E_RNA) where: Base-Base interactions energy: -297.116 where: short stacking energy: -140.259 Base-Backbone interact. energy: -1.450 local terms energy: -157.165927 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.050 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -506.610420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.610420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.610420 (E_RNA) where: Base-Base interactions energy: -335.714 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.639 local terms energy: -170.257776 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -55.052 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -470.860084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.860084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.860084 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.280 local terms energy: -154.344524 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -42.541 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -242.018374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.018374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.018374 (E_RNA) where: Base-Base interactions energy: -124.610 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.661 local terms energy: -116.746828 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -13.211 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -160.156591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.156591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.156591 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.044 local terms energy: -116.185034 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -4.361 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -155.611801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.611801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.611801 (E_RNA) where: Base-Base interactions energy: -63.787 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.457 local terms energy: -91.368666 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -19.897 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -554.075299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075299 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -176.570 Base-Backbone interact. energy: -1.863 local terms energy: -192.262342 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -57.134 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -554.914043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914043 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -177.847 Base-Backbone interact. energy: -2.090 local terms energy: -177.104095 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -56.623 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -527.033631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033631 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -163.093 Base-Backbone interact. energy: 0.163 local terms energy: -169.441932 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.103 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -488.655676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655676 (E_RNA) where: Base-Base interactions energy: -327.002 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.082 local terms energy: -161.572043 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -44.835 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -479.081384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.081384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081384 (E_RNA) where: Base-Base interactions energy: -329.238 where: short stacking energy: -142.611 Base-Backbone interact. energy: -1.352 local terms energy: -148.491536 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -43.037 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -482.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.066776 (E_RNA) where: Base-Base interactions energy: -332.614 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.038 local terms energy: -149.414345 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -36.153 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -497.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.216554 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.679 local terms energy: -167.071579 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.235 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -246.358728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.358728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.358728 (E_RNA) where: Base-Base interactions energy: -131.983 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.220 local terms energy: -114.155295 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -18.530 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -156.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.597629 (E_RNA) where: Base-Base interactions energy: -58.482 where: short stacking energy: -38.708 Base-Backbone interact. energy: -0.274 local terms energy: -97.841895 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: 1.908 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -148.862448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.862448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.862448 (E_RNA) where: Base-Base interactions energy: -46.444 where: short stacking energy: -45.505 Base-Backbone interact. energy: -1.049 local terms energy: -101.370019 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -563.780237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780237 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -177.852 Base-Backbone interact. energy: -0.107 local terms energy: -178.652811 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.659 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -540.005952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.005952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005952 (E_RNA) where: Base-Base interactions energy: -358.381 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.147 local terms energy: -181.478295 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -28.630 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -494.390612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390612 (E_RNA) where: Base-Base interactions energy: -330.955 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.979 local terms energy: -162.457176 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -45.523 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -520.447724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.447724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.447724 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.083 local terms energy: -177.855905 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -498.518586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.518586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.518586 (E_RNA) where: Base-Base interactions energy: -335.834 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.127 local terms energy: -162.557964 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -44.134 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -463.513704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.513704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513704 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.366 local terms energy: -154.779216 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -41.797 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -456.829888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.829888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.829888 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.297 local terms energy: -157.847838 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -37.647 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -250.036809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.036809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.036809 (E_RNA) where: Base-Base interactions energy: -125.502 where: short stacking energy: -67.897 Base-Backbone interact. energy: -1.189 local terms energy: -123.345408 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -20.203 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -160.603516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.603516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.603516 (E_RNA) where: Base-Base interactions energy: -63.329 where: short stacking energy: -44.161 Base-Backbone interact. energy: 1.352 local terms energy: -98.625920 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -2.421 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -152.829020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.829020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.829020 (E_RNA) where: Base-Base interactions energy: -43.899 where: short stacking energy: -37.745 Base-Backbone interact. energy: -0.022 local terms energy: -108.908155 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -5.437 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -572.264902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264902 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -186.769 Base-Backbone interact. energy: -0.123 local terms energy: -185.652107 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -56.024 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -551.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431176 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.170 local terms energy: -177.644036 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -50.473 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -481.665879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.665879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665879 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.855 local terms energy: -145.388119 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -41.268 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: 455 Temperature: 1.050000 Total energy: -534.512560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512560 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.253 local terms energy: -173.841192 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.038 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -510.740271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.740271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.740271 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -149.221 Base-Backbone interact. energy: -1.147 local terms energy: -177.285385 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -48.245 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -469.319966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.319966 (E_RNA) where: Base-Base interactions energy: -313.513 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.344 local terms energy: -155.462375 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -43.143 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -446.490901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.490901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.490901 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.980 local terms energy: -140.819593 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -34.465 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -233.841938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.841938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.841938 (E_RNA) where: Base-Base interactions energy: -112.479 where: short stacking energy: -60.889 Base-Backbone interact. energy: 0.075 local terms energy: -121.438312 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -8.753 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -160.028995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.028995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.028995 (E_RNA) where: Base-Base interactions energy: -68.833 where: short stacking energy: -55.222 Base-Backbone interact. energy: 2.444 local terms energy: -93.640499 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: 1.284 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -156.304021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.304021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.304021 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -52.194 Base-Backbone interact. energy: 0.268 local terms energy: -91.314100 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 5.641 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -576.553301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553301 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.620 local terms energy: -180.178350 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -58.105 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -551.251648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251648 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.668 local terms energy: -170.364201 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.531 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -545.072783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072783 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.059 local terms energy: -168.897699 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -51.144 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -493.305574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.305574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305574 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -155.269 Base-Backbone interact. energy: 0.434 local terms energy: -164.562159 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -46.576 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -536.738518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738518 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.658 local terms energy: -176.022065 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -54.035 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -469.840533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.840533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840533 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.183 local terms energy: -149.344264 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -44.370 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -439.277603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.277603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.277603 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.180 local terms energy: -151.185604 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -41.589 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -213.274279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.274279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.274279 (E_RNA) where: Base-Base interactions energy: -111.989 where: short stacking energy: -50.335 Base-Backbone interact. energy: -1.368 local terms energy: -99.916886 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: 4.243 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -148.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.626919 (E_RNA) where: Base-Base interactions energy: -60.154 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.937 local terms energy: -87.536027 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -3.454 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -156.668553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.668553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.668553 (E_RNA) where: Base-Base interactions energy: -52.380 where: short stacking energy: -46.804 Base-Backbone interact. energy: 0.632 local terms energy: -104.920194 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -564.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118609 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -183.086 Base-Backbone interact. energy: -1.292 local terms energy: -172.507148 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -57.055 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -552.296941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296941 (E_RNA) where: Base-Base interactions energy: -373.750 where: short stacking energy: -168.251 Base-Backbone interact. energy: -1.362 local terms energy: -177.184809 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -55.627 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -525.675104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.675104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675104 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.099 local terms energy: -177.026303 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.121 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: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -517.069284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.069284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069284 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.106 local terms energy: -169.656006 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -54.552 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -499.454030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454030 (E_RNA) where: Base-Base interactions energy: -341.511 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.399 local terms energy: -157.543900 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -42.556 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -473.723284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.723284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.723284 (E_RNA) where: Base-Base interactions energy: -325.725 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.511 local terms energy: -147.487409 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.759 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -461.279569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.279569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279569 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.116 local terms energy: -152.219358 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -44.000 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -158.978930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.978930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.978930 (E_RNA) where: Base-Base interactions energy: -64.050 where: short stacking energy: -37.156 Base-Backbone interact. energy: 4.277 local terms energy: -99.205828 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: 7.823 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -186.313355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.313355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.313355 (E_RNA) where: Base-Base interactions energy: -85.055 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.203 local terms energy: -101.055670 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.892 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -158.742743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.742743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.742743 (E_RNA) where: Base-Base interactions energy: -54.144 where: short stacking energy: -38.564 Base-Backbone interact. energy: 2.439 local terms energy: -107.038497 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -0.827 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -564.088413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088413 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.657 local terms energy: -181.040832 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -54.446 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -563.962174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962174 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.013 local terms energy: -176.778507 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -57.298 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -537.563511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.563511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563511 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.095 local terms energy: -171.505691 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -521.294294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.294294 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.320 local terms energy: -166.645349 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.373 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -498.642403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.642403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.642403 (E_RNA) where: Base-Base interactions energy: -340.537 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.888 local terms energy: -157.217217 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -45.645 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -485.521553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.521553 (E_RNA) where: Base-Base interactions energy: -326.407 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.199 local terms energy: -158.916063 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -41.199 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -461.751582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.751582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.751582 (E_RNA) where: Base-Base interactions energy: -306.731 where: short stacking energy: -151.377 Base-Backbone interact. energy: -1.013 local terms energy: -154.008138 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -46.653 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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -168.470100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.470100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.470100 (E_RNA) where: Base-Base interactions energy: -56.447 where: short stacking energy: -52.579 Base-Backbone interact. energy: -0.281 local terms energy: -111.742042 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -12.259 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -190.424602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.424602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.424602 (E_RNA) where: Base-Base interactions energy: -83.358 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.377 local terms energy: -106.689960 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -25.125 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -152.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760472 (E_RNA) where: Base-Base interactions energy: -41.688 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.508 local terms energy: -110.564716 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -548.804870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804870 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -155.690 Base-Backbone interact. energy: -2.484 local terms energy: -176.360760 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -56.807 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -555.452842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.452842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452842 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -180.654 Base-Backbone interact. energy: -0.198 local terms energy: -166.019236 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.125 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: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -537.433795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433795 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.257 local terms energy: -169.722276 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -54.414 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -527.880854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.880854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880854 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.476 local terms energy: -158.033700 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -49.489 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -517.167126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.167126 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.393 local terms energy: -159.923639 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.532 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -469.221560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.221560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221560 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.246 local terms energy: -152.679439 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -43.074 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -464.349017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.349017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.349017 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -139.759 Base-Backbone interact. energy: 0.569 local terms energy: -158.087241 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -43.113 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -259.421291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.421291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.421291 (E_RNA) where: Base-Base interactions energy: -152.214 where: short stacking energy: -76.161 Base-Backbone interact. energy: 0.452 local terms energy: -107.659863 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.468 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: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -149.361677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.361677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.361677 (E_RNA) where: Base-Base interactions energy: -58.620 where: short stacking energy: -47.431 Base-Backbone interact. energy: 0.363 local terms energy: -91.104910 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 6.840 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -154.778402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.778402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.778402 (E_RNA) where: Base-Base interactions energy: -58.660 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.134 local terms energy: -95.985101 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -4.250 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -565.685553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685553 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -180.512 Base-Backbone interact. energy: -0.258 local terms energy: -175.911357 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -55.021 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -553.381201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.381201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381201 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.070 local terms energy: -187.728701 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -55.938 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: 460 Temperature: 1.000000 Total energy: -526.860959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860959 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.388 local terms energy: -166.345580 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.378 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -519.639993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.639993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.639993 (E_RNA) where: Base-Base interactions energy: -355.166 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.672 local terms energy: -163.802000 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.865 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -506.701115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.701115 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -159.008 Base-Backbone interact. energy: 0.136 local terms energy: -146.610409 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -45.538 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: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -496.816868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.816868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816868 (E_RNA) where: Base-Base interactions energy: -331.489 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.131 local terms energy: -165.197479 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -42.941 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -488.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.763899 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -157.711 Base-Backbone interact. energy: 0.214 local terms energy: -145.598649 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -51.119 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -255.940325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.940325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.940325 (E_RNA) where: Base-Base interactions energy: -138.821 where: short stacking energy: -77.772 Base-Backbone interact. energy: 0.222 local terms energy: -117.341348 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -7.567 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -163.475148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.475148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.475148 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -49.231 Base-Backbone interact. energy: 2.748 local terms energy: -99.079901 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -2.277 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -156.806219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.806219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.806219 (E_RNA) where: Base-Base interactions energy: -73.128 where: short stacking energy: -46.324 Base-Backbone interact. energy: -0.366 local terms energy: -83.312286 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -2.393 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -563.374869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374869 (E_RNA) where: Base-Base interactions energy: -376.587 where: short stacking energy: -187.337 Base-Backbone interact. energy: -0.043 local terms energy: -186.744870 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -56.781 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -556.394141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394141 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.082 local terms energy: -184.119441 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -57.243 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -534.160166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160166 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.191 local terms energy: -170.894414 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.459 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -499.676512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.676512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.676512 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.300 local terms energy: -160.090865 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -529.092994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092994 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.059 local terms energy: -171.056535 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -55.524 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -477.273699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.273699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.273699 (E_RNA) where: Base-Base interactions energy: -329.118 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.173 local terms energy: -147.982270 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.791 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -467.384975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.384975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.384975 (E_RNA) where: Base-Base interactions energy: -321.326 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.871 local terms energy: -145.188043 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -43.958 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -252.263382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.263382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.263382 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -84.933 Base-Backbone interact. energy: -1.027 local terms energy: -115.840578 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -20.154 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -160.435993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.435993 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.422 local terms energy: -111.958085 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -21.568 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -152.164372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164372 (E_RNA) where: Base-Base interactions energy: -53.046 where: short stacking energy: -51.226 Base-Backbone interact. energy: -0.518 local terms energy: -98.600955 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -0.415 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -561.974781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974781 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -171.608 Base-Backbone interact. energy: 0.159 local terms energy: -181.487260 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -55.858 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -538.804618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.804618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.804618 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.178 local terms energy: -176.719631 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -533.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201291 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.155 local terms energy: -173.710684 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -44.387 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -521.469712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.469712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469712 (E_RNA) where: Base-Base interactions energy: -342.936 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.412 local terms energy: -178.121592 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.926 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: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -507.087780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.087780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087780 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -156.261 Base-Backbone interact. energy: -1.015 local terms energy: -165.767490 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.515 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: 462 Temperature: 1.150000 Total energy: -477.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.257255 (E_RNA) where: Base-Base interactions energy: -328.783 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.525 local terms energy: -147.949158 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.120 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: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -459.685400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.685400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.685400 (E_RNA) where: Base-Base interactions energy: -306.748 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.051 local terms energy: -152.885853 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -43.284 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -292.518933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.518933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.518933 (E_RNA) where: Base-Base interactions energy: -176.550 where: short stacking energy: -91.066 Base-Backbone interact. energy: 2.588 local terms energy: -118.556382 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -20.869 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -174.430623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.430623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.430623 (E_RNA) where: Base-Base interactions energy: -59.058 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.395 local terms energy: -114.977569 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -4.057 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -161.593809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.593809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.593809 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.395 local terms energy: -103.635389 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.544 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -563.918117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918117 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -186.028 Base-Backbone interact. energy: -0.253 local terms energy: -183.720012 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -57.470 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -559.916451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916451 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -177.762 Base-Backbone interact. energy: -0.684 local terms energy: -182.217604 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.149 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -527.852382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.852382 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.507 local terms energy: -172.111957 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -54.246 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -521.283508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.283508 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.199 local terms energy: -155.918120 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -45.165 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: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -511.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521427 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -155.806 Base-Backbone interact. energy: 0.552 local terms energy: -156.151987 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -45.927 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -453.931664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.931664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.931664 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.497 local terms energy: -139.761453 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -35.785 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: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -485.754873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754873 (E_RNA) where: Base-Base interactions energy: -327.684 where: short stacking energy: -153.247 Base-Backbone interact. energy: -1.390 local terms energy: -156.680951 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.381 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -282.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443150 (E_RNA) where: Base-Base interactions energy: -156.674 where: short stacking energy: -73.564 Base-Backbone interact. energy: 0.507 local terms energy: -126.276822 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -17.834 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -177.975154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.975154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.975154 (E_RNA) where: Base-Base interactions energy: -75.510 where: short stacking energy: -69.911 Base-Backbone interact. energy: 0.040 local terms energy: -102.505073 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: 2.395 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -157.300033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.300033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.300033 (E_RNA) where: Base-Base interactions energy: -51.118 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.019 local terms energy: -106.162998 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -9.956 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -557.297991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297991 (E_RNA) where: Base-Base interactions energy: -367.067 where: short stacking energy: -177.029 Base-Backbone interact. energy: -0.708 local terms energy: -189.523708 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -56.659 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -545.938011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938011 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.597 local terms energy: -180.187071 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -55.899 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -529.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103931 (E_RNA) where: Base-Base interactions energy: -356.318 where: short stacking energy: -163.849 Base-Backbone interact. energy: 0.637 local terms energy: -173.423153 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -45.905 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -521.136210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.136210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.136210 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.071 local terms energy: -174.696259 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -53.076 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -475.443419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.443419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443419 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -143.098 Base-Backbone interact. energy: 2.479 local terms energy: -145.857549 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.296 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -445.885269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.885269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.885269 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.110 local terms energy: -141.481108 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -37.080 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -487.312052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.312052 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.924 local terms energy: -164.181369 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.353 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -330.239735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.239735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.239735 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -91.983 Base-Backbone interact. energy: -0.221 local terms energy: -129.177306 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -25.746 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -164.160357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.160357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.160357 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.344 local terms energy: -113.731668 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -0.326 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -146.523297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.523297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.523297 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.119 local terms energy: -84.547637 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -23.182 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -564.292812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292812 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -183.053 Base-Backbone interact. energy: -0.242 local terms energy: -182.401000 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.834 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -537.851958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851958 (E_RNA) where: Base-Base interactions energy: -353.603 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.368 local terms energy: -183.880536 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -527.749580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.749580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749580 (E_RNA) where: Base-Base interactions energy: -354.922 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.234 local terms energy: -172.593769 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.512 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -517.338655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.338655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338655 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.003 local terms energy: -158.377825 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -52.034 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: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -477.703493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.703493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703493 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.343 local terms energy: -163.474858 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.588 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -481.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.082941 (E_RNA) where: Base-Base interactions energy: -330.428 where: short stacking energy: -141.222 Base-Backbone interact. energy: -1.164 local terms energy: -149.490523 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -44.744 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -469.990472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.990472 (E_RNA) where: Base-Base interactions energy: -319.084 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.451 local terms energy: -150.455095 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.949 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -339.499512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.499512 (E_RNA) where: Base-Base interactions energy: -212.064 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.184 local terms energy: -127.251213 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -28.060 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -155.894385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.894385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.894385 (E_RNA) where: Base-Base interactions energy: -56.963 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.708 local terms energy: -98.222621 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -7.251 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -143.586094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.586094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.586094 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.629 local terms energy: -100.276649 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -3.321 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -564.989231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989231 (E_RNA) where: Base-Base interactions energy: -373.525 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.074 local terms energy: -191.390739 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -52.758 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: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -546.640725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640725 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.503 local terms energy: -178.586430 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -53.243 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -548.832584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832584 (E_RNA) where: Base-Base interactions energy: -373.776 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.287 local terms energy: -174.769496 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -59.133 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: 466 Temperature: 1.050000 Total energy: -514.738793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.738793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738793 (E_RNA) where: Base-Base interactions energy: -352.996 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.330 local terms energy: -161.412632 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.630 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: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -480.121795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.121795 (E_RNA) where: Base-Base interactions energy: -322.833 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.543 local terms energy: -156.745383 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.294 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: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -469.391488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.391488 (E_RNA) where: Base-Base interactions energy: -323.323 where: short stacking energy: -141.557 Base-Backbone interact. energy: 0.351 local terms energy: -146.419860 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -42.099 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -471.331419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.331419 (E_RNA) where: Base-Base interactions energy: -318.280 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.507 local terms energy: -152.544254 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -46.705 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -303.581506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.581506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.581506 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.466 local terms energy: -108.336405 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -19.491 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -164.412174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.412174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.412174 (E_RNA) where: Base-Base interactions energy: -68.021 where: short stacking energy: -52.972 Base-Backbone interact. energy: 2.924 local terms energy: -99.315158 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: 0.773 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -146.440773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.440773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.440773 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -40.593 Base-Backbone interact. energy: -2.228 local terms energy: -83.422959 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: 5.966 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -561.268690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268690 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -175.364 Base-Backbone interact. energy: -0.672 local terms energy: -184.357212 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -56.814 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -561.130491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130491 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.062 local terms energy: -187.250274 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -58.745 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -557.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048093 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -182.581 Base-Backbone interact. energy: -1.004 local terms energy: -179.719224 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -58.084 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -512.466691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.466691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466691 (E_RNA) where: Base-Base interactions energy: -347.260 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.317 local terms energy: -164.889162 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.158 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -491.893310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.893310 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.268 local terms energy: -152.692732 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.766 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -489.079094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.079094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079094 (E_RNA) where: Base-Base interactions energy: -341.758 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.471 local terms energy: -146.850336 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -45.143 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -466.074462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.074462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.074462 (E_RNA) where: Base-Base interactions energy: -321.595 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.803 local terms energy: -143.676241 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -38.941 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -277.595441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.595441 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -80.055 Base-Backbone interact. energy: -1.348 local terms energy: -111.252323 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -12.849 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: 467 Temperature: 1.300000 Total energy: -153.149241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.149241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.149241 (E_RNA) where: Base-Base interactions energy: -42.764 where: short stacking energy: -40.765 Base-Backbone interact. energy: 2.338 local terms energy: -112.722865 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -0.368 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -163.768083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.768083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.768083 (E_RNA) where: Base-Base interactions energy: -58.333 where: short stacking energy: -57.263 Base-Backbone interact. energy: 0.135 local terms energy: -105.569567 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: 4.081 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -569.280432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.280432 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -168.419 Base-Backbone interact. energy: 1.044 local terms energy: -185.266341 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -55.808 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -556.188380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188380 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -173.431 Base-Backbone interact. energy: 0.756 local terms energy: -184.044720 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -55.918 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -515.801983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801983 (E_RNA) where: Base-Base interactions energy: -347.078 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.012 local terms energy: -168.712156 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -46.754 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -514.810228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.810228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.810228 (E_RNA) where: Base-Base interactions energy: -343.844 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.103 local terms energy: -170.862883 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -51.725 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -513.253143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.253143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253143 (E_RNA) where: Base-Base interactions energy: -350.285 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.571 local terms energy: -162.396669 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.025 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -504.005918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005918 (E_RNA) where: Base-Base interactions energy: -348.039 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.073 local terms energy: -155.893219 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -13.187 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -465.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.389368 (E_RNA) where: Base-Base interactions energy: -305.789 where: short stacking energy: -140.323 Base-Backbone interact. energy: -1.057 local terms energy: -158.542753 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -41.758 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -305.961805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.961805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.961805 (E_RNA) where: Base-Base interactions energy: -185.002 where: short stacking energy: -91.940 Base-Backbone interact. energy: -1.014 local terms energy: -119.945012 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -14.385 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -183.515079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.515079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.515079 (E_RNA) where: Base-Base interactions energy: -95.458 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.143 local terms energy: -87.913798 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -1.535 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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -141.043818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.043818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.043818 (E_RNA) where: Base-Base interactions energy: -52.664 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.281 local terms energy: -88.098467 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 2.292 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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -563.706638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706638 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -179.534 Base-Backbone interact. energy: -0.102 local terms energy: -171.029503 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -58.117 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -560.544880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.544880 (E_RNA) where: Base-Base interactions energy: -374.204 where: short stacking energy: -182.595 Base-Backbone interact. energy: 0.397 local terms energy: -186.738172 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -53.858 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -519.578077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578077 (E_RNA) where: Base-Base interactions energy: -343.467 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.420 local terms energy: -175.690930 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -56.056 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: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -514.851016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.851016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.851016 (E_RNA) where: Base-Base interactions energy: -323.501 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.253 local terms energy: -191.096398 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -51.298 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -514.578395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.578395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578395 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.045 local terms energy: -157.466804 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -52.763 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -468.914492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914492 (E_RNA) where: Base-Base interactions energy: -321.636 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.640 local terms energy: -146.638548 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -45.163 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -477.665456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.665456 (E_RNA) where: Base-Base interactions energy: -316.781 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.026 local terms energy: -160.859185 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -42.748 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -251.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.406229 (E_RNA) where: Base-Base interactions energy: -133.921 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.763 local terms energy: -116.722119 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -13.082 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -213.219520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.219520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.219520 (E_RNA) where: Base-Base interactions energy: -113.964 where: short stacking energy: -57.428 Base-Backbone interact. energy: -1.521 local terms energy: -97.734911 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -4.325 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -149.948380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.948380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.948380 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.307 local terms energy: -104.884956 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -3.157 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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -569.407005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407005 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -172.581 Base-Backbone interact. energy: 0.737 local terms energy: -188.084415 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -53.862 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -559.721488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721488 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.125 local terms energy: -180.890028 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -29.103 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -542.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073677 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.411 local terms energy: -180.122726 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -55.931 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: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -520.776023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776023 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.078 local terms energy: -168.087504 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -520.215522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.215522 (E_RNA) where: Base-Base interactions energy: -354.184 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.414 local terms energy: -165.617398 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -55.485 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -421.535040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.535040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.535040 (E_RNA) where: Base-Base interactions energy: -273.856 where: short stacking energy: -125.540 Base-Backbone interact. energy: 0.612 local terms energy: -148.291434 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -38.842 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -429.763367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.763367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763367 (E_RNA) where: Base-Base interactions energy: -278.951 where: short stacking energy: -127.797 Base-Backbone interact. energy: -0.268 local terms energy: -150.544164 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -36.941 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -294.124777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.124777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.124777 (E_RNA) where: Base-Base interactions energy: -176.201 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.419 local terms energy: -117.504651 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -192.691915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.691915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.691915 (E_RNA) where: Base-Base interactions energy: -89.444 where: short stacking energy: -58.944 Base-Backbone interact. energy: -0.471 local terms energy: -102.777560 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -13.102 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -192.389098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.389098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.389098 (E_RNA) where: Base-Base interactions energy: -87.653 where: short stacking energy: -48.023 Base-Backbone interact. energy: 0.595 local terms energy: -105.330550 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -1.973 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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -558.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320466 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.043 local terms energy: -176.371191 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -55.254 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -534.054369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054369 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.356 local terms energy: -167.594609 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -52.019 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -536.451414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.451414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451414 (E_RNA) where: Base-Base interactions energy: -365.019 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.210 local terms energy: -171.222462 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -56.930 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -514.661275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661275 (E_RNA) where: Base-Base interactions energy: -344.963 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.050 local terms energy: -169.648210 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -49.885 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -499.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.476506 (E_RNA) where: Base-Base interactions energy: -347.865 where: short stacking energy: -141.454 Base-Backbone interact. energy: -1.161 local terms energy: -150.450664 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.161 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -457.879992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.879992 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.265 local terms energy: -144.709794 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -39.721 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: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -461.714813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714813 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.032 local terms energy: -149.335135 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -43.416 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -299.348571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.348571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.348571 (E_RNA) where: Base-Base interactions energy: -170.375 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.301 local terms energy: -128.672656 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -19.227 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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -154.240240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.240240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.240240 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -52.923 Base-Backbone interact. energy: -0.603 local terms energy: -88.951549 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -151.784408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.784408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.784408 (E_RNA) where: Base-Base interactions energy: -57.127 where: short stacking energy: -53.929 Base-Backbone interact. energy: -0.068 local terms energy: -94.589408 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -3.850 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -561.876171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876171 (E_RNA) where: Base-Base interactions energy: -385.730 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.754 local terms energy: -175.392514 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -55.200 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -551.351043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351043 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.093 local terms energy: -179.821099 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -57.173 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: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -543.504758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504758 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.058 local terms energy: -177.510346 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -47.838 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: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -523.513583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513583 (E_RNA) where: Base-Base interactions energy: -349.767 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.348 local terms energy: -173.398808 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.930 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -506.206059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.206059 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -153.664 Base-Backbone interact. energy: 0.067 local terms energy: -173.618794 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -45.889 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -439.807632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.807632 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.126 local terms energy: -137.223459 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -36.351 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -447.556233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.556233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.556233 (E_RNA) where: Base-Base interactions energy: -285.873 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.511 local terms energy: -161.172433 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -38.915 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -262.895937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.895937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.895937 (E_RNA) where: Base-Base interactions energy: -155.210 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.939 local terms energy: -106.746577 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -13.154 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -160.992226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.992226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.992226 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -51.289 Base-Backbone interact. energy: -0.392 local terms energy: -100.180177 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -10.520 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -164.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.849143 (E_RNA) where: Base-Base interactions energy: -61.557 where: short stacking energy: -51.272 Base-Backbone interact. energy: 1.004 local terms energy: -104.296554 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -3.570 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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -558.875886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875886 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.120 local terms energy: -182.678670 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -60.001 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -547.782332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782332 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.089 local terms energy: -175.932454 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -49.213 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: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -528.522539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.522539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522539 (E_RNA) where: Base-Base interactions energy: -361.431 where: short stacking energy: -161.563 Base-Backbone interact. energy: 0.065 local terms energy: -167.155908 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.724 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: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -515.209613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.209613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.209613 (E_RNA) where: Base-Base interactions energy: -349.887 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.568 local terms energy: -164.754642 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -44.542 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -516.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139905 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.643 local terms energy: -165.377929 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.964 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -480.272680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272680 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.076 local terms energy: -155.775409 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -45.477 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -467.121304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121304 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.145 local terms energy: -138.792338 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -38.509 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -288.739380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.739380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.739380 (E_RNA) where: Base-Base interactions energy: -158.078 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.352 local terms energy: -130.309800 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -21.872 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -141.537255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.537255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.537255 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.774 local terms energy: -100.658538 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: 6.995 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -147.618274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.618274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.618274 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -45.157 Base-Backbone interact. energy: -0.279 local terms energy: -82.277437 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: 2.053 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -566.253556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.253556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253556 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.118 local terms energy: -183.287152 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -59.120 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -552.060416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060416 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.533 local terms energy: -179.390268 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.014 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: 474 Temperature: 1.000000 Total energy: -524.258118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.258118 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -169.628 Base-Backbone interact. energy: 0.306 local terms energy: -181.641833 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.825 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: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -535.012174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.012174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012174 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.664 local terms energy: -167.365514 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.606 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: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -516.095881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095881 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.155 local terms energy: -166.487920 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.266 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -468.761146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761146 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.119 local terms energy: -151.286314 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -43.538 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -489.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.124352 (E_RNA) where: Base-Base interactions energy: -334.022 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.111 local terms energy: -154.990687 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -290.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.343707 (E_RNA) where: Base-Base interactions energy: -179.118 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.005 local terms energy: -111.220698 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -18.723 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -166.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.959217 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -63.070 Base-Backbone interact. energy: 0.302 local terms energy: -105.291246 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -2.966 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -142.699555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.699555 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -36.216 Base-Backbone interact. energy: 0.410 local terms energy: -94.107518 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -1.356 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -556.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824215 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.754 local terms energy: -167.737438 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -54.641 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -538.506876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.506876 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.722 local terms energy: -180.544753 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -525.735969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.735969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735969 (E_RNA) where: Base-Base interactions energy: -360.383 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.400 local terms energy: -164.953128 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -51.023 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -520.944727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.944727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.944727 (E_RNA) where: Base-Base interactions energy: -365.596 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.249 local terms energy: -155.100153 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.031 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -497.751342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.751342 (E_RNA) where: Base-Base interactions energy: -345.915 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.312 local terms energy: -151.524351 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -18.661 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -481.304547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.304547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.304547 (E_RNA) where: Base-Base interactions energy: -324.060 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.242 local terms energy: -157.002809 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.805 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -465.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.311036 (E_RNA) where: Base-Base interactions energy: -324.897 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.366 local terms energy: -140.047831 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -46.142 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -288.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.725086 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -85.993 Base-Backbone interact. energy: 2.312 local terms energy: -130.330506 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -25.099 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -166.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.778815 (E_RNA) where: Base-Base interactions energy: -65.563 where: short stacking energy: -62.643 Base-Backbone interact. energy: 1.263 local terms energy: -102.478976 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -4.512 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -141.725031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.725031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.725031 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -37.564 Base-Backbone interact. energy: 0.515 local terms energy: -100.193350 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: 4.725 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -560.139756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.139756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139756 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -183.466 Base-Backbone interact. energy: -2.865 local terms energy: -183.209896 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.504 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -546.192941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.192941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192941 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.640 local terms energy: -174.921292 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -53.135 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -518.671944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.671944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671944 (E_RNA) where: Base-Base interactions energy: -342.438 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.541 local terms energy: -175.693396 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.673 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -527.492593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492593 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.067 local terms energy: -173.099849 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -53.029 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -496.114482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.114482 (E_RNA) where: Base-Base interactions energy: -322.842 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.121 local terms energy: -173.150734 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.587 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -499.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186748 (E_RNA) where: Base-Base interactions energy: -322.850 where: short stacking energy: -158.274 Base-Backbone interact. energy: -1.166 local terms energy: -175.170531 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -47.916 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -470.340747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.340747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.340747 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -130.909 Base-Backbone interact. energy: 1.427 local terms energy: -158.204782 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -37.911 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -320.625462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.625462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.625462 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.201 local terms energy: -120.911874 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -27.693 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -160.524604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.524604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.524604 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -56.916 Base-Backbone interact. energy: -1.000 local terms energy: -81.288798 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -1.253 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -178.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.801018 (E_RNA) where: Base-Base interactions energy: -89.086 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.924 local terms energy: -88.791787 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -0.528 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: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -551.104176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.104176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104176 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.630 local terms energy: -184.042298 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.877 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -548.770288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770288 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -194.171 Base-Backbone interact. energy: -1.702 local terms energy: -177.027894 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -526.481782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.481782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481782 (E_RNA) where: Base-Base interactions energy: -346.431 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.403 local terms energy: -179.647962 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -54.776 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -518.661081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661081 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.020 local terms energy: -169.842748 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.280 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: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -528.051788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.051788 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.029 local terms energy: -174.343427 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -56.178 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -488.097823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.097823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097823 (E_RNA) where: Base-Base interactions energy: -320.258 where: short stacking energy: -131.168 Base-Backbone interact. energy: -0.142 local terms energy: -167.697470 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -46.227 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -473.751543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.751543 (E_RNA) where: Base-Base interactions energy: -325.957 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.167 local terms energy: -147.627596 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.428 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -317.923131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923131 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.285 local terms energy: -131.267696 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -27.063 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -170.316103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.316103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.316103 (E_RNA) where: Base-Base interactions energy: -58.897 where: short stacking energy: -42.080 Base-Backbone interact. energy: 0.721 local terms energy: -112.139524 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: 0.257 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -187.359654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.359654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.359654 (E_RNA) where: Base-Base interactions energy: -85.252 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.455 local terms energy: -101.652336 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: 1.025 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -560.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326891 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.051 local terms energy: -179.684426 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -53.933 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -545.659218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659218 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -177.392 Base-Backbone interact. energy: -1.181 local terms energy: -184.199273 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -55.461 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -526.488839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.488839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.488839 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -167.354 Base-Backbone interact. energy: -1.495 local terms energy: -171.004328 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -53.100 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -520.585563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585563 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.235 local terms energy: -168.949898 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.303 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -503.272399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.272399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.272399 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.041 local terms energy: -171.195925 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.849 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -485.125313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125313 (E_RNA) where: Base-Base interactions energy: -327.732 where: short stacking energy: -136.558 Base-Backbone interact. energy: 1.338 local terms energy: -158.731571 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -42.328 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -470.178106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.178106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.178106 (E_RNA) where: Base-Base interactions energy: -318.455 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.381 local terms energy: -151.341628 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.738 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -312.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.845879 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.316 local terms energy: -125.835793 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -23.066 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -154.317447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.317447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.317447 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -48.120 Base-Backbone interact. energy: 2.534 local terms energy: -107.233825 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -4.822 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: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -156.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.764536 (E_RNA) where: Base-Base interactions energy: -73.798 where: short stacking energy: -41.806 Base-Backbone interact. energy: -1.447 local terms energy: -81.519758 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: 5.791 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -554.679279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.679279 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.066 local terms energy: -180.664403 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -548.186937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186937 (E_RNA) where: Base-Base interactions energy: -372.744 where: short stacking energy: -179.315 Base-Backbone interact. energy: -0.622 local terms energy: -174.820085 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -54.035 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: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -524.215355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215355 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.624 local terms energy: -162.780478 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -47.807 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -526.502165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502165 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.245 local terms energy: -171.034375 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -52.763 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -513.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.261151 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.030 local terms energy: -176.514262 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -54.667 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -485.515817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.515817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515817 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.409 local terms energy: -162.596225 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -45.022 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -481.012106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.012106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012106 (E_RNA) where: Base-Base interactions energy: -324.812 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.328 local terms energy: -155.871856 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.964 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -305.606685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.606685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.606685 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -93.846 Base-Backbone interact. energy: 0.209 local terms energy: -118.783205 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -21.848 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -163.610541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.610541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.610541 (E_RNA) where: Base-Base interactions energy: -74.701 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.179 local terms energy: -88.730479 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -6.217 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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -139.281559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.281559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.281559 (E_RNA) where: Base-Base interactions energy: -45.014 where: short stacking energy: -41.776 Base-Backbone interact. energy: 2.535 local terms energy: -96.802708 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -1.778 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -577.562804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562804 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -183.132 Base-Backbone interact. energy: 0.794 local terms energy: -186.847172 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -58.016 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -551.598804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598804 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.142 local terms energy: -192.472378 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -27.217 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: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -534.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612094 (E_RNA) where: Base-Base interactions energy: -353.172 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.068 local terms energy: -181.371865 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -56.750 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -538.453747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.453747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.453747 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -157.320 Base-Backbone interact. energy: 0.645 local terms energy: -175.279731 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -27.778 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: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -505.047137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047137 (E_RNA) where: Base-Base interactions energy: -338.407 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.193 local terms energy: -166.446850 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -54.904 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -476.359638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.359638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.359638 (E_RNA) where: Base-Base interactions energy: -315.221 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.316 local terms energy: -160.823014 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -47.523 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -487.913698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.913698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913698 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -150.455 Base-Backbone interact. energy: 0.153 local terms energy: -152.963311 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.763 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -296.948515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.948515 (E_RNA) where: Base-Base interactions energy: -174.814 where: short stacking energy: -74.976 Base-Backbone interact. energy: -1.195 local terms energy: -120.939078 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -12.043 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -157.802094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.802094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.802094 (E_RNA) where: Base-Base interactions energy: -58.714 where: short stacking energy: -55.231 Base-Backbone interact. energy: -0.714 local terms energy: -98.373787 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -5.128 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -134.410597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.410597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.410597 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -32.783 Base-Backbone interact. energy: 0.969 local terms energy: -100.660544 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: 4.156 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -569.231886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231886 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -177.256 Base-Backbone interact. energy: 0.252 local terms energy: -189.937335 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -56.113 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -546.406058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406058 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.751 local terms energy: -171.917217 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.316 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -529.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782773 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -161.039 Base-Backbone interact. energy: -1.224 local terms energy: -161.032976 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.715 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -518.996370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.996370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996370 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.511 local terms energy: -175.013682 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -52.788 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: 481 Temperature: 1.100000 Total energy: -516.082008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.082008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082008 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -161.193 Base-Backbone interact. energy: -1.093 local terms energy: -163.180524 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.715 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -486.894885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.894885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894885 (E_RNA) where: Base-Base interactions energy: -325.449 where: short stacking energy: -144.462 Base-Backbone interact. energy: -1.992 local terms energy: -159.454127 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -28.339 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -510.938868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938868 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.991 local terms energy: -167.627039 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -55.163 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -299.786968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786968 (E_RNA) where: Base-Base interactions energy: -192.575 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.160 local terms energy: -107.051815 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -18.877 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: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -174.662355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.662355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.662355 (E_RNA) where: Base-Base interactions energy: -81.407 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.465 local terms energy: -92.790412 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.417 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -147.530002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.530002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.530002 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -50.812 Base-Backbone interact. energy: 1.745 local terms energy: -94.971798 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -17.245 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -567.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785677 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.029 local terms energy: -184.273955 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -54.841 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -549.663342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663342 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -166.912 Base-Backbone interact. energy: 0.424 local terms energy: -190.534098 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -54.685 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -543.115063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115063 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -175.314 Base-Backbone interact. energy: -1.331 local terms energy: -186.990059 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -54.766 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -496.070822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070822 (E_RNA) where: Base-Base interactions energy: -331.714 where: short stacking energy: -150.118 Base-Backbone interact. energy: 0.073 local terms energy: -164.429605 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.751 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -510.981311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.981311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.981311 (E_RNA) where: Base-Base interactions energy: -348.867 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.296 local terms energy: -161.818663 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.449 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -472.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.749222 (E_RNA) where: Base-Base interactions energy: -316.041 where: short stacking energy: -142.862 Base-Backbone interact. energy: -1.537 local terms energy: -155.170887 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -42.755 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -454.547077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.547077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547077 (E_RNA) where: Base-Base interactions energy: -291.515 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.121 local terms energy: -162.911868 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -42.545 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -304.650200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.650200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.650200 (E_RNA) where: Base-Base interactions energy: -181.269 where: short stacking energy: -82.279 Base-Backbone interact. energy: 1.274 local terms energy: -124.655074 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -17.530 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -157.603593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.603593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.603593 (E_RNA) where: Base-Base interactions energy: -51.966 where: short stacking energy: -44.034 Base-Backbone interact. energy: -1.146 local terms energy: -104.491281 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -3.516 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -148.368877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.368877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.368877 (E_RNA) where: Base-Base interactions energy: -49.169 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.738 local terms energy: -98.461641 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: 7.467 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -567.839399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839399 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -185.727 Base-Backbone interact. energy: 0.336 local terms energy: -184.792781 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -56.331 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: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -555.661097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661097 (E_RNA) where: Base-Base interactions energy: -377.189 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.407 local terms energy: -178.065611 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -53.524 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -543.267232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267232 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.146 local terms energy: -175.718030 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -52.232 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -519.943814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943814 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.190 local terms energy: -160.432751 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -523.795004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.795004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795004 (E_RNA) where: Base-Base interactions energy: -370.662 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.034 local terms energy: -153.098740 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -470.174210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.174210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.174210 (E_RNA) where: Base-Base interactions energy: -311.775 where: short stacking energy: -153.651 Base-Backbone interact. energy: -1.172 local terms energy: -157.226672 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.860 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -424.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.959961 (E_RNA) where: Base-Base interactions energy: -292.504 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.738 local terms energy: -131.718687 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -40.502 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -288.845336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.845336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845336 (E_RNA) where: Base-Base interactions energy: -170.320 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.296 local terms energy: -118.228677 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -18.402 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: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -163.259842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.259842 (E_RNA) where: Base-Base interactions energy: -58.421 where: short stacking energy: -41.065 Base-Backbone interact. energy: 2.700 local terms energy: -107.539096 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: 0.695 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -139.474597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.474597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.474597 (E_RNA) where: Base-Base interactions energy: -36.861 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.235 local terms energy: -102.378251 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: 4.216 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -551.695771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695771 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.003 local terms energy: -167.989378 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.014 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -553.181062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.181062 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.588 local terms energy: -175.185834 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -56.541 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -517.744018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744018 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.742 local terms energy: -158.433359 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -44.604 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -535.962862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962862 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.077 local terms energy: -162.447843 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.567 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -520.788977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.788977 (E_RNA) where: Base-Base interactions energy: -349.706 where: short stacking energy: -161.861 Base-Backbone interact. energy: 0.440 local terms energy: -171.523294 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -51.760 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -466.887630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.887630 (E_RNA) where: Base-Base interactions energy: -311.621 where: short stacking energy: -142.242 Base-Backbone interact. energy: 1.220 local terms energy: -156.487138 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -41.866 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -457.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722403 (E_RNA) where: Base-Base interactions energy: -323.763 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.977 local terms energy: -132.982693 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -43.351 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -306.213585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.213585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.213585 (E_RNA) where: Base-Base interactions energy: -177.612 where: short stacking energy: -101.873 Base-Backbone interact. energy: 1.537 local terms energy: -130.138337 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -28.619 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -170.256048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.256048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.256048 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.460 local terms energy: -96.058110 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.629 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -150.322472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.322472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.322472 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -44.703 Base-Backbone interact. energy: 0.097 local terms energy: -104.839410 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -558.174871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174871 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.443 local terms energy: -175.808009 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.754 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: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -549.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659045 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -183.614 Base-Backbone interact. energy: -0.169 local terms energy: -177.906295 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -57.283 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: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -546.865355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.865355 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.158 local terms energy: -178.895905 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -53.126 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -531.492531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.492531 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.569 local terms energy: -168.183252 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -29.093 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -503.651447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.651447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651447 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.172 local terms energy: -167.796030 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -45.324 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -466.408850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408850 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -147.650 Base-Backbone interact. energy: -2.498 local terms energy: -159.754687 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -41.438 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -438.523679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.523679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.523679 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.597 local terms energy: -143.788643 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -21.495 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -293.285123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.285123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285123 (E_RNA) where: Base-Base interactions energy: -160.688 where: short stacking energy: -89.053 Base-Backbone interact. energy: 0.156 local terms energy: -132.753763 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -27.316 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -175.902070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.902070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.902070 (E_RNA) where: Base-Base interactions energy: -85.713 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.604 local terms energy: -89.584385 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: 5.935 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -141.079837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.079837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.079837 (E_RNA) where: Base-Base interactions energy: -48.216 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.717 local terms energy: -92.146558 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.306 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -563.587812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587812 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.316 local terms energy: -187.033933 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.899 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -546.577628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577628 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -166.145 Base-Backbone interact. energy: -3.816 local terms energy: -164.577509 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -53.253 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: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -550.067577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067577 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.310 local terms energy: -179.470388 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -53.391 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -530.897531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.897531 (E_RNA) where: Base-Base interactions energy: -351.184 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.005 local terms energy: -179.709029 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -53.791 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: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -508.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290823 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.431 local terms energy: -167.181944 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -44.483 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: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -471.591833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.591833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.591833 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.679 local terms energy: -158.529230 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -39.933 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: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -475.177204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.177204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177204 (E_RNA) where: Base-Base interactions energy: -327.981 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.081 local terms energy: -147.115422 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -44.932 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -313.648698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.648698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.648698 (E_RNA) where: Base-Base interactions energy: -176.266 where: short stacking energy: -105.594 Base-Backbone interact. energy: 0.361 local terms energy: -137.743617 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -159.317514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.317514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.317514 (E_RNA) where: Base-Base interactions energy: -55.307 where: short stacking energy: -55.480 Base-Backbone interact. energy: 1.497 local terms energy: -105.507287 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -1.480 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -138.442709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.442709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.442709 (E_RNA) where: Base-Base interactions energy: -55.389 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.306 local terms energy: -82.747963 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.647 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: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -567.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403069 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.627 local terms energy: -178.897695 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -58.106 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -556.737471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.737471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737471 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -172.307 Base-Backbone interact. energy: -1.054 local terms energy: -175.029121 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -54.934 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -524.735664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.735664 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.292 local terms energy: -172.187123 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -52.804 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -531.221976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.221976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221976 (E_RNA) where: Base-Base interactions energy: -367.762 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.262 local terms energy: -163.198306 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -53.620 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -492.367138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.367138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367138 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.026 local terms energy: -166.740017 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -44.260 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -460.658896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.658896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.658896 (E_RNA) where: Base-Base interactions energy: -312.267 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.376 local terms energy: -148.016449 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -451.698054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.698054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.698054 (E_RNA) where: Base-Base interactions energy: -303.676 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.046 local terms energy: -147.975817 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.244 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: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -292.627295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.627295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.627295 (E_RNA) where: Base-Base interactions energy: -181.104 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.143 local terms energy: -111.380332 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -154.107584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.107584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.107584 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.933 local terms energy: -95.465621 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.236 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -158.775914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.775914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.775914 (E_RNA) where: Base-Base interactions energy: -75.002 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.633 local terms energy: -83.140344 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: 4.405 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: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -552.808542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808542 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.173 local terms energy: -182.390836 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.715 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -548.852460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.852460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852460 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -162.510 Base-Backbone interact. energy: 0.887 local terms energy: -171.850895 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -54.726 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -549.584946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584946 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.094 local terms energy: -184.787187 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -57.665 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -511.906494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906494 (E_RNA) where: Base-Base interactions energy: -340.445 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.799 local terms energy: -170.662531 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.235 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -501.401901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.401901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.401901 (E_RNA) where: Base-Base interactions energy: -336.753 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.494 local terms energy: -164.154284 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.840 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -516.918667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.918667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.918667 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -148.502 Base-Backbone interact. energy: -1.051 local terms energy: -149.762899 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.215 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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -460.797204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.797204 (E_RNA) where: Base-Base interactions energy: -318.208 where: short stacking energy: -133.918 Base-Backbone interact. energy: 0.059 local terms energy: -142.648303 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -304.074767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.074767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.074767 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -88.392 Base-Backbone interact. energy: 0.412 local terms energy: -111.353527 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -16.320 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -172.347426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.347426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.347426 (E_RNA) where: Base-Base interactions energy: -69.158 where: short stacking energy: -62.972 Base-Backbone interact. energy: -0.254 local terms energy: -102.935858 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -15.464 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -141.831935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.831935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.831935 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.304 local terms energy: -101.334757 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -0.094 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -563.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583551 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.815 local terms energy: -182.649926 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -56.597 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -530.481276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481276 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.349 local terms energy: -170.380242 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -46.960 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -540.052970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052970 (E_RNA) where: Base-Base interactions energy: -364.261 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.139 local terms energy: -175.652740 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -53.661 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -544.272892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.272892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.272892 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -165.017 Base-Backbone interact. energy: 0.929 local terms energy: -172.954670 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -52.831 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -502.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058491 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.385 local terms energy: -166.567943 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -510.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237272 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -155.972 Base-Backbone interact. energy: -1.030 local terms energy: -159.302193 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.709 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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -492.454502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454502 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.513 local terms energy: -136.459302 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.533 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -320.983983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.983983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.983983 (E_RNA) where: Base-Base interactions energy: -196.431 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.039 local terms energy: -124.514474 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -29.212 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -166.970692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.970692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.970692 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -51.591 Base-Backbone interact. energy: -0.285 local terms energy: -98.168289 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -6.215 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -151.720444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.720444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.720444 (E_RNA) where: Base-Base interactions energy: -53.198 where: short stacking energy: -49.318 Base-Backbone interact. energy: 0.373 local terms energy: -98.895511 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 3.769 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: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -560.687210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.687210 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.110 local terms energy: -182.982133 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -55.690 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -549.326909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.326909 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.399 local terms energy: -183.384889 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -559.977059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977059 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -177.574 Base-Backbone interact. energy: -0.493 local terms energy: -178.546564 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -55.840 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -518.918316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918316 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.066 local terms energy: -166.347676 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.325 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -525.405935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.405935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.405935 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.682 local terms energy: -173.555273 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -54.126 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -483.595136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595136 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.578 local terms energy: -158.584734 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -39.102 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -481.289920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.289920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.289920 (E_RNA) where: Base-Base interactions energy: -320.044 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.047 local terms energy: -161.199272 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -43.254 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -320.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930071 (E_RNA) where: Base-Base interactions energy: -193.257 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.240 local terms energy: -127.432356 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -25.943 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -155.019722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.019722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.019722 (E_RNA) where: Base-Base interactions energy: -51.573 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.403 local terms energy: -103.043850 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: 0.582 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -144.853063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.853063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.853063 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -39.852 Base-Backbone interact. energy: -0.432 local terms energy: -98.826077 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -1.117 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -556.200618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200618 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.350 local terms energy: -183.657555 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -57.055 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -547.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.361054 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.130 local terms energy: -175.687451 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -53.745 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -544.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481329 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.299 local terms energy: -163.511713 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.237 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -511.938117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.938117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.938117 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.020 local terms energy: -170.351946 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -53.294 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: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -506.156198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.156198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156198 (E_RNA) where: Base-Base interactions energy: -345.494 where: short stacking energy: -163.077 Base-Backbone interact. energy: 0.486 local terms energy: -161.148121 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.318 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -447.143060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.143060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.143060 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.627 local terms energy: -149.437245 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -39.549 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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -442.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.752721 (E_RNA) where: Base-Base interactions energy: -310.397 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.389 local terms energy: -131.967382 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -39.700 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -307.589231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.589231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.589231 (E_RNA) where: Base-Base interactions energy: -182.227 where: short stacking energy: -94.935 Base-Backbone interact. energy: 0.393 local terms energy: -125.755027 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -22.266 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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -149.587949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.587949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.587949 (E_RNA) where: Base-Base interactions energy: -56.284 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.584 local terms energy: -92.720340 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: 10.689 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -159.749773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.749773 (E_RNA) where: Base-Base interactions energy: -59.264 where: short stacking energy: -51.808 Base-Backbone interact. energy: -1.186 local terms energy: -99.300084 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 4.819 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -565.272646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272646 (E_RNA) where: Base-Base interactions energy: -370.234 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.540 local terms energy: -194.499178 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -57.147 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -539.661292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.661292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661292 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.053 local terms energy: -171.176267 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -56.139 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -555.946653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946653 (E_RNA) where: Base-Base interactions energy: -377.440 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.011 local terms energy: -178.495586 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -52.552 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -481.503819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.503819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503819 (E_RNA) where: Base-Base interactions energy: -323.397 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.292 local terms energy: -157.814357 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -39.159 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -495.634347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.634347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634347 (E_RNA) where: Base-Base interactions energy: -336.247 where: short stacking energy: -143.573 Base-Backbone interact. energy: 0.318 local terms energy: -159.705422 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -44.532 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -463.203872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.203872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.203872 (E_RNA) where: Base-Base interactions energy: -312.723 where: short stacking energy: -148.553 Base-Backbone interact. energy: 0.549 local terms energy: -151.029869 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -42.238 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -440.337784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.337784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.337784 (E_RNA) where: Base-Base interactions energy: -300.387 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.269 local terms energy: -139.682416 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -38.475 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -310.762095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.762095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.762095 (E_RNA) where: Base-Base interactions energy: -169.702 where: short stacking energy: -95.809 Base-Backbone interact. energy: 0.896 local terms energy: -141.955540 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -24.868 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -165.175327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.175327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.175327 (E_RNA) where: Base-Base interactions energy: -68.246 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.819 local terms energy: -96.109988 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: 0.634 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -150.923923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.923923 (E_RNA) where: Base-Base interactions energy: -45.027 where: short stacking energy: -46.127 Base-Backbone interact. energy: 0.046 local terms energy: -105.943144 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: 1.349 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: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -568.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392174 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.269 local terms energy: -188.556375 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -56.593 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: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -560.071582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071582 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -178.070 Base-Backbone interact. energy: 0.454 local terms energy: -189.493192 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -57.565 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: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -548.969511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.969511 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.671 local terms energy: -191.538434 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -57.973 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -510.112439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.112439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112439 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.768 local terms energy: -156.609992 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -46.812 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: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -484.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213099 (E_RNA) where: Base-Base interactions energy: -344.383 where: short stacking energy: -146.187 Base-Backbone interact. energy: -1.087 local terms energy: -138.742940 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -42.589 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -495.750968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.750968 (E_RNA) where: Base-Base interactions energy: -341.527 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.190 local terms energy: -154.034301 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -44.048 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -467.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.895588 (E_RNA) where: Base-Base interactions energy: -312.078 where: short stacking energy: -151.428 Base-Backbone interact. energy: 0.781 local terms energy: -156.598222 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -48.830 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -302.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.578111 (E_RNA) where: Base-Base interactions energy: -171.916 where: short stacking energy: -100.082 Base-Backbone interact. energy: 0.116 local terms energy: -130.778263 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -21.747 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -158.236665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.236665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.236665 (E_RNA) where: Base-Base interactions energy: -54.487 where: short stacking energy: -52.945 Base-Backbone interact. energy: 1.294 local terms energy: -105.043373 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -3.561 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: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -157.267469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.267469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.267469 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -40.381 Base-Backbone interact. energy: 0.268 local terms energy: -102.311002 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -0.370 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -565.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335212 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.093 local terms energy: -178.442556 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -558.291392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291392 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.274 local terms energy: -183.435473 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -56.353 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -527.026777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.026777 (E_RNA) where: Base-Base interactions energy: -341.013 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.455 local terms energy: -185.559240 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -53.149 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -516.436084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436084 (E_RNA) where: Base-Base interactions energy: -350.145 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.012 local terms energy: -166.279489 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -509.372205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.372205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.372205 (E_RNA) where: Base-Base interactions energy: -356.730 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.942 local terms energy: -151.701092 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -48.136 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -486.392421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392421 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -140.747 Base-Backbone interact. energy: -1.127 local terms energy: -155.330796 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -45.373 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: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -460.464368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.464368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.464368 (E_RNA) where: Base-Base interactions energy: -304.249 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.434 local terms energy: -155.781193 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.834 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -280.912577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.912577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.912577 (E_RNA) where: Base-Base interactions energy: -158.272 where: short stacking energy: -88.286 Base-Backbone interact. energy: 1.816 local terms energy: -124.456882 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -28.991 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -175.198892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.198892 (E_RNA) where: Base-Base interactions energy: -76.776 where: short stacking energy: -44.502 Base-Backbone interact. energy: -0.446 local terms energy: -97.976439 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -5.323 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -142.231197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.231197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.231197 (E_RNA) where: Base-Base interactions energy: -45.983 where: short stacking energy: -21.023 Base-Backbone interact. energy: -0.312 local terms energy: -95.936249 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 3.666 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -566.845609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845609 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -182.179 Base-Backbone interact. energy: 0.399 local terms energy: -183.748429 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -26.959 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -552.420606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420606 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.245 local terms energy: -182.813532 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -56.719 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -531.389601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.389601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389601 (E_RNA) where: Base-Base interactions energy: -358.365 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.354 local terms energy: -172.670910 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.772 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -518.476421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.476421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.476421 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.193 local terms energy: -163.868340 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -521.554679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554679 (E_RNA) where: Base-Base interactions energy: -342.479 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.743 local terms energy: -178.332668 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -54.013 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: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -515.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.116195 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.201 local terms energy: -161.844851 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.449 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -455.197730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.197730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.197730 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -141.671 Base-Backbone interact. energy: -1.619 local terms energy: -145.040566 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.825 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -304.703242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.703242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.703242 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.457 local terms energy: -115.507237 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -23.843 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -213.453368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.453368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.453368 (E_RNA) where: Base-Base interactions energy: -110.783 where: short stacking energy: -55.465 Base-Backbone interact. energy: 2.510 local terms energy: -105.180097 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -5.633 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -162.803617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.803617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.803617 (E_RNA) where: Base-Base interactions energy: -73.932 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.323 local terms energy: -88.548749 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: 0.347 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -574.341304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341304 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.006 local terms energy: -178.676774 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -24.000 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: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -556.803454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.803454 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.080 local terms energy: -182.508780 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -58.713 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -531.455553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.455553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.455553 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.105 local terms energy: -177.578257 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -52.934 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: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -529.373364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373364 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.286 local terms energy: -168.147482 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -55.080 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -507.347722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347722 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.573 local terms energy: -155.758162 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -45.541 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -446.138881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.138881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.138881 (E_RNA) where: Base-Base interactions energy: -295.943 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.200 local terms energy: -149.996495 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.604 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -453.967014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.967014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.967014 (E_RNA) where: Base-Base interactions energy: -305.701 where: short stacking energy: -125.904 Base-Backbone interact. energy: 0.149 local terms energy: -148.414955 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -41.630 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -308.058821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.058821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.058821 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.839 local terms energy: -121.469034 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -16.758 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -239.344184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.344184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.344184 (E_RNA) where: Base-Base interactions energy: -129.835 where: short stacking energy: -73.350 Base-Backbone interact. energy: -0.888 local terms energy: -108.620455 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -136.814036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.814036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.814036 (E_RNA) where: Base-Base interactions energy: -50.783 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.050 local terms energy: -85.981239 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: 5.800 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) out arg RESULTS//1/nangua-e329eb25_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -559.678565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.678565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678565 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.600 local terms energy: -186.249442 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -53.699 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -556.591409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591409 (E_RNA) where: Base-Base interactions energy: -376.101 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.263 local terms energy: -180.227041 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -55.510 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -545.976974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976974 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.502 local terms energy: -185.497554 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -56.006 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: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -525.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956835 (E_RNA) where: Base-Base interactions energy: -357.197 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.027 local terms energy: -168.731914 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -52.359 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -515.361805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.361805 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.490 local terms energy: -152.738724 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -501.068081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.068081 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.171 local terms energy: -157.386534 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -444.771556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.771556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.771556 (E_RNA) where: Base-Base interactions energy: -289.524 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.195 local terms energy: -155.052988 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -38.668 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -246.724327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.724327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.724327 (E_RNA) where: Base-Base interactions energy: -144.565 where: short stacking energy: -73.078 Base-Backbone interact. energy: 0.242 local terms energy: -102.400489 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -3.627 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -271.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.592423 (E_RNA) where: Base-Base interactions energy: -168.956 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.229 local terms energy: -102.407323 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -17.527 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: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -148.460493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.460493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.460493 (E_RNA) where: Base-Base interactions energy: -62.039 where: short stacking energy: -58.970 Base-Backbone interact. energy: -1.295 local terms energy: -85.126301 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: 0.695 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)